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9-methoxy-7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

ChemBase ID: 340115
Molecular Formular: C26H27N3O5S
Molecular Mass: 493.57468
Monoisotopic Mass: 493.16714198
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1cc(OCC=C)ccc1)CC2)OC)C(=O)NCc1cscc1
Canonical SMILES:
C=CCOc1cccc(c1)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cscc1)OC
InChI:
InChI=1S/C26H27N3O5S/c1-3-12-34-20-6-4-5-19(14-20)26(32)28-9-7-21-24(25(31)27-16-18-8-13-35-17-18)22(33-2)15-23(30)29(21)11-10-28/h3-6,8,13-15,17H,1,7,9-12,16H2,2H3,(H,27,31)
InChIKey:
QNMIVLPYSJFBNL-UHFFFAOYSA-N

Cite this record

CBID:340115 http://www.chembase.cn/molecule-340115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-methoxy-7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
IUPAC Traditional name
9-methoxy-7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
Synonyms
3-[3-(allyloxy)benzoyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13827232 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.709895  H Acceptors
H Donor LogD (pH = 5.5) 1.7180448 
LogD (pH = 7.4) 1.7180456  Log P 1.7180456 
Molar Refractivity 136.5756 cm3 Polarizability 50.672 Å3
Polar Surface Area 88.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.68  LOG S -5.93 
Polar Surface Area 89.87 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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