N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 334183
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C20H19FN4O2/c1-24(11-19-22-15-6-4-13(21)10-16(15)23-19)20(26)18-9-12-8-14(27-3)5-7-17(12)25(18)2/h4-10H,11H2,1-3H3,(H,22,23)
• InChIKey: VBKATSQQWDLJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-5-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4328942
• LogD (pH = 7.4): 2.580244
• Log P: 2.5826058
• 摩尔折射率: 100.3202 cm^3
• 极化性: 39.885784 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.59
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4