1-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 668351
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: N1(C(=O)CCN(C(=O)/C=C/c2c(Cl)cccc2)CC1)CCN1CCCC1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CCN1CCCC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c21-18-6-2-1-5-17(18)7-8-19(25)23-12-9-20(26)24(16-15-23)14-13-22-10-3-4-11-22/h1-2,5-8H,3-4,9-16H2/b8-7+
• InChIKey: VYYHLUFEHNXWGI-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• Synonyms: 1-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-4-[2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9449053
• LogD (pH = 7.4): 0.7921793
• Log P: 1.9888631
• Molar Refractivity: 105.471 cm^3
• Polarizability: 40.299946 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -1.86
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5