N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 582692
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C21H21FN4O/c1-11-5-6-12(2)19-18(11)13(3)20(25-19)21(27)26(4)10-17-23-15-8-7-14(22)9-16(15)24-17/h5-9,25H,10H2,1-4H3,(H,23,24)
• InChIKey: PCWDMAZXFFWQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068654
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9071536
• LogD (pH = 7.4): 4.0545034
• Log P: 4.056865
• 摩尔折射率: 104.0839 cm^3
• 极化性: 40.909286 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -5.5
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3