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

• ChemBase编号: 532452
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1c(nccc1)NC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cccnc1NC
• InChI: InChI=1S/C21H26N4O2/c1-3-17-15-24(21(27)18-10-7-12-23-20(18)22-2)13-11-19(26)25(17)14-16-8-5-4-6-9-16/h4-10,12,17H,3,11,13-15H2,1-2H3,(H,22,23)
• InChIKey: WYDPXIRYNHAAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-{[2-(methylamino)pyridin-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 19.861258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4013479
• LogD (pH = 7.4): 2.6146486
• Log P: 2.6182525
• 摩尔折射率: 107.2662 cm^3
• 极化性: 40.049923 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.75
• LOG S: -4.22
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5