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

• ChemBase编号: 794558
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CCn1c(CCNC(=O)C2CCCCCN2C)nc2c1cccc2
• InChI: InChI=1S/C19H28N4O/c1-3-23-16-10-7-6-9-15(16)21-18(23)12-13-20-19(24)17-11-5-4-8-14-22(17)2/h6-7,9-10,17H,3-5,8,11-14H2,1-2H3,(H,20,24)
• InChIKey: SVUWBIKWCZJWCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.751724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35663903
• LogD (pH = 7.4): 1.5311092
• Log P: 2.493172
• 摩尔折射率: 96.4747 cm^3
• 极化性: 38.68879 Å^3
• 极化表面积: 50.16 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: 2.8
• LOG S: -3.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5