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

• ChemBase编号: 736393
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CCN(C(=O)c2cc(=O)c(c[nH]2)OC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C21H25N3O4/c1-3-16-14-23(21(27)17-11-18(25)19(28-2)12-22-17)10-9-20(26)24(16)13-15-7-5-4-6-8-15/h4-8,11-12,16H,3,9-10,13-14H2,1-2H3,(H,22,25)
• InChIKey: YJBUGHZORVHWOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.245418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2551669
• LogD (pH = 7.4): 1.2493815
• Log P: 1.2552419
• 摩尔折射率: 107.2419 cm^3
• 极化性: 40.345943 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.42
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5