N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 358195
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1N(C)CCCCC1)CC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1CCCCCN1C)CC
• InChI: InChI=1S/C20H30N4O2/c1-4-24(20(25)18-8-6-5-7-12-23(18)2)13-11-19-21-16-10-9-15(26-3)14-17(16)22-19/h9-10,14,18H,4-8,11-13H2,1-3H3,(H,21,22)
• InChIKey: AWDUFNRYCRDARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methylazepane-2-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87500346
• LogD (pH = 7.4): 1.2331295
• Log P: 2.3355005
• 摩尔折射率: 102.9379 cm^3
• 极化性: 41.269844 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.4
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6