N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 767710
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N(Cc1c(OC)cccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]c2c(c1C)cccc2)Cc1ccccc1OC
• InChI: InChI=1S/C21H24N2O3/c1-15-17-9-4-5-10-18(17)22-20(15)21(25)23(12-7-13-24)14-16-8-3-6-11-19(16)26-2/h3-6,8-11,22,24H,7,12-14H2,1-2H3
• InChIKey: YJDZYDWPQRPNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-1H-indole-2-carboxamide
• 别名: N-(3-hydroxypropyl)-N-(2-methoxybenzyl)-3-methyl-1H-indole-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.50925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7400823
• LogD (pH = 7.4): 2.740082
• Log P: 2.7400823
• 摩尔折射率: 103.1685 cm^3
• 极化性: 40.238503 Å^3
• 极化表面积: 65.56 Å^2