4-benzyl-3-ethyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 862760
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1c(nccc1)SC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C21H25N3O2S/c1-3-17-15-23(21(26)18-10-7-12-22-20(18)27-2)13-11-19(25)24(17)14-16-8-5-4-6-9-16/h4-10,12,17H,3,11,13-15H2,1-2H3
• InChIKey: QLYGREFLOHPJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-{[2-(methylthio)pyridin-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): 3.123416
• LogD (pH = 7.4): 3.1236882
• Log P: 3.1236916
• 摩尔折射率: 109.8313 cm^3
• 极化性: 41.972157 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5