4-benzyl-1-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 443819
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C20H22ClN3O3/c1-2-16-13-23(20(27)17-10-15(21)11-22-19(17)26)9-8-18(25)24(16)12-14-6-4-3-5-7-14/h3-7,10-11,16H,2,8-9,12-13H2,1H3,(H,22,26)
• InChIKey: QXKUQAZWPWQZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(5-chloro-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.237246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6004913
• LogD (pH = 7.4): 1.59501
• Log P: 1.6005621
• 摩尔折射率: 104.4374 cm^3
• 极化性: 39.65889 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.66
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4