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

• ChemBase编号: 411272
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C1CC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C1CC1
• InChI: InChI=1S/C23H26N2O3/c1-13-5-6-14(2)21-20(13)15(3)22(24-21)23(27)25(17-8-9-17)12-16-7-10-18(26)19(11-16)28-4/h5-7,10-11,17,24,26H,8-9,12H2,1-4H3
• InChIKey: CPORLVCPICETAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.928409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5590506
• LogD (pH = 7.4): 4.5577908
• Log P: 4.559067
• 摩尔折射率: 111.2853 cm^3
• 极化性: 43.020565 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5