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

• ChemBase编号: 698962
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)C1N(C)CCCCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCCCN1C)CCc1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C19H27FN4O/c1-3-24(19(25)17-7-5-4-6-11-23(17)2)12-10-18-21-15-9-8-14(20)13-16(15)22-18/h8-9,13,17H,3-7,10-12H2,1-2H3,(H,21,22)
• InChIKey: WCZLXIWOQFHDDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3846094
• LogD (pH = 7.4): 1.5395131
• Log P: 2.6358738
• 摩尔折射率: 96.6911 cm^3
• 极化性: 38.395485 Å^3
• 极化表面积: 52.23 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: 2.81
• LOG S: -4.13
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5