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

• ChemBase编号: 550669
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc2c([nH]1)cccc2Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20ClFN2O2/c1-26-11-3-10-24(13-14-6-8-15(22)9-7-14)20(25)19-12-16-17(21)4-2-5-18(16)23-19/h2,4-9,12,23H,3,10-11,13H2,1H3
• InChIKey: QLUUTUMPKFBPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.990638
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7742052
• LogD (pH = 7.4): 3.7741954
• Log P: 3.7742052
• 摩尔折射率: 101.4365 cm^3
• 极化性: 39.39076 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.19
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7