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

• ChemBase编号: 853676
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(Cc1c(OC)cccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1ccccc1OC
• InChI: InChI=1S/C21H23FN2O3/c1-14-16-8-5-9-17(22)20(16)23-19(14)21(26)24(11-6-12-25)13-15-7-3-4-10-18(15)27-2/h3-5,7-10,23,25H,6,11-13H2,1-2H3
• InChIKey: YBZWUPJMDJNEQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.825452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.882784
• LogD (pH = 7.4): 2.88277
• Log P: 2.8827844
• 摩尔折射率: 103.3849 cm^3
• 极化性: 39.885525 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7