N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 824696
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1cc2c(n1C)c(C)ccc2)C1CC1
• InChI: InChI=1S/C21H22N2O2/c1-14-5-3-7-16-12-19(22(2)20(14)16)21(25)23(17-9-10-17)13-15-6-4-8-18(24)11-15/h3-8,11-12,17,24H,9-10,13H2,1-2H3
• InChIKey: JYYOJLCLHFVRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-1,7-dimethylindole-2-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9135187
• LogD (pH = 7.4): 3.9094167
• Log P: 3.9135711
• 摩尔折射率: 99.6364 cm^3
• 极化性: 38.75052 Å^3
• 极化表面积: 45.47 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: 1
• Log P: 2.25
• LOG S: -2.98
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4