N,3,5,7-tetramethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 844712
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C20H26N4O/c1-13-11-14(2)18-16(12-13)15(3)19(22-18)20(25)24(5)9-6-7-17-21-8-10-23(17)4/h8,10-12,22H,6-7,9H2,1-5H3
• InChIKey: QCWJJORWALVTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-[3-(1-methylimidazol-2-yl)propyl]-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.062696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5252233
• LogD (pH = 7.4): 3.2202337
• Log P: 3.258785
• 摩尔折射率: 102.2629 cm^3
• 极化性: 39.21048 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.99
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5