N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 470909
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C1CC1
• InChI: InChI=1S/C23H26N2O2/c1-14-8-9-15(2)21-20(14)16(3)22(24-21)23(26)25(18-10-11-18)13-17-6-5-7-19(12-17)27-4/h5-9,12,18,24H,10-11,13H2,1-4H3
• InChIKey: PYDWTXXDRMNCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-cyclopropyl-N-(3-methoxybenzyl)-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.188354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.862632
• LogD (pH = 7.4): 4.862632
• Log P: 4.862632
• 摩尔折射率: 109.3044 cm^3
• 极化性: 42.438885 Å^3
• 极化表面积: 45.33 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: 3.43
• LOG S: -4.77
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5