N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 764181
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)18(12-24-9-8-21-13-24)22-19(25)17-10-14-6-7-15(26-5)11-16(14)23(17)4/h6-11,13,18H,12H2,1-5H3,(H,22,25)
• InChIKey: AOYSLRKUWRGTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.999285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.189881
• LogD (pH = 7.4): 2.6542523
• Log P: 2.721328
• 摩尔折射率: 102.11 cm^3
• 极化性: 40.10671 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6