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4-(cyclopropylmethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,4-diazepan-5-one

ChemBase ID: 470506
Molecular Formular: C19H26N2O2
Molecular Mass: 314.42194
Monoisotopic Mass: 314.19942808
SMILES and InChIs

SMILES:
N1(C(=O)CCN(CC1)C/C=C/c1ccc(cc1)OC)CC1CC1
Canonical SMILES:
COc1ccc(cc1)/C=C/CN1CCC(=O)N(CC1)CC1CC1
InChI:
InChI=1S/C19H26N2O2/c1-23-18-8-6-16(7-9-18)3-2-11-20-12-10-19(22)21(14-13-20)15-17-4-5-17/h2-3,6-9,17H,4-5,10-15H2,1H3/b3-2+
InChIKey:
VNIOXLMFMPPLBE-NSCUHMNNSA-N

Cite this record

CBID:470506 http://www.chembase.cn/molecule-470506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(cyclopropylmethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,4-diazepan-5-one
IUPAC Traditional name
4-(cyclopropylmethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,4-diazepan-5-one
Synonyms
4-(cyclopropylmethyl)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-1,4-diazepan-5-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.6069957  LogD (pH = 7.4) 2.1097922 
Log P 2.3313448  Molar Refractivity 93.7551 cm3
Polarizability 36.057495 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.31  LOG S -1.74 
Polar Surface Area 32.78 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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