3-chloro-N-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1H-indole-2-carboxamide

• ChemBase编号: 326451
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N(Cc1ccc(cc1)OC)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1[nH]c2c(c1Cl)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H23ClN2O3/c1-26-13-5-12-24(14-15-8-10-16(27-2)11-9-15)21(25)20-19(22)17-6-3-4-7-18(17)23-20/h3-4,6-11,23H,5,12-14H2,1-2H3
• InChIKey: JPULKAJUJXBBOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.273601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4738314
• LogD (pH = 7.4): 3.473781
• Log P: 3.4738321
• 摩尔折射率: 107.6833 cm^3
• 极化性: 42.277496 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 8