4-benzyl-3-ethyl-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 442417
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C23H29N3O3/c1-5-19-15-25(23(29)21-16(2)13-17(3)24(4)22(21)28)12-11-20(27)26(19)14-18-9-7-6-8-10-18/h6-10,13,19H,5,11-12,14-15H2,1-4H3
• InChIKey: KKAWTTRECCSUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7610748
• LogD (pH = 7.4): 1.7610757
• Log P: 1.7610757
• 摩尔折射率: 114.719 cm^3
• 极化性: 43.318325 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.08
• LOG S: -3.86
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4