2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 648808
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCN(c2c(C(=O)NC)cccn2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ncccc1C(=O)NC
• InChI: InChI=1S/C21H26N4O2/c1-3-17-15-24(20-18(21(27)22-2)10-7-12-23-20)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,22,27)
• InChIKey: AGCOMCQEXPMYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-methylpyridine-3-carboxamide
• 别名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.107435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2386432
• LogD (pH = 7.4): 2.3777199
• Log P: 2.3798423
• 摩尔折射率: 106.6043 cm^3
• 极化性: 40.049393 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: 1.8
• LOG S: -3.41
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5