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

• ChemBase编号: 423379
• 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(Cc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H23FN2O3/c1-14-17-8-5-9-18(22)20(17)23-19(14)21(25)24(10-11-26-2)13-15-6-4-7-16(12-15)27-3/h4-9,12,23H,10-11,13H2,1-3H3
• InChIKey: WLINUFVBPQXNCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.82259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4659507
• LogD (pH = 7.4): 3.4659367
• Log P: 3.465951
• 摩尔折射率: 103.2707 cm^3
• 极化性: 39.957516 Å^3
• 极化表面积: 54.56 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: 1
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7