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4-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

ChemBase ID: 320416
Molecular Formular: C22H25N3O5
Molecular Mass: 411.451
Monoisotopic Mass: 411.17942092
SMILES and InChIs

SMILES:
N1(C(=O)CN(C(=O)CCc2cc3c(OCO3)cc2)CC(C1)OC)Cc1cnccc1
Canonical SMILES:
COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)CCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C22H25N3O5/c1-28-18-12-24(11-17-3-2-8-23-10-17)22(27)14-25(13-18)21(26)7-5-16-4-6-19-20(9-16)30-15-29-19/h2-4,6,8-10,18H,5,7,11-15H2,1H3
InChIKey:
YNHDRNZXOZYQJL-UHFFFAOYSA-N

Cite this record

CBID:320416 http://www.chembase.cn/molecule-320416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
IUPAC Traditional name
4-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
Synonyms
4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.400799  H Acceptors
H Donor LogD (pH = 5.5) 0.71339357 
LogD (pH = 7.4) 0.7846563  Log P 0.78566587 
Molar Refractivity 108.2497 cm3 Polarizability 42.320404 Å3
Polar Surface Area 81.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.9  LOG S -0.35 
Polar Surface Area 81.2 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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