N,3,5-trimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 316086
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(CCc1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H24N4O/c1-13-8-9-17-16(12-13)15(3)21(24-17)22(27)26(4)11-10-19-23-18-7-5-6-14(2)20(18)25-19/h5-9,12,24H,10-11H2,1-4H3,(H,23,25)
• InChIKey: PTJAWZMYINGGIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2993355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7698228
• LogD (pH = 7.4): 4.1431227
• Log P: 4.151176
• 摩尔折射率: 108.5669 cm^3
• 极化性: 43.16494 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -5.47
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4