N-[(4-chlorophenyl)methyl]-5-fluoro-N-(3-hydroxypropyl)-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 789520
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N(Cc1ccc(Cl)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cc2c(n1C)ccc(c2)F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClFN2O2/c1-23-18-8-7-17(22)11-15(18)12-19(23)20(26)24(9-2-10-25)13-14-3-5-16(21)6-4-14/h3-8,11-12,25H,2,9-10,13H2,1H3
• InChIKey: MLYWZHJZKMUYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-5-fluoro-N-(3-hydroxypropyl)-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-5-fluoro-N-(3-hydroxypropyl)-1-methylindole-2-carboxamide
• 别名: N-(4-chlorobenzyl)-5-fluoro-N-(3-hydroxypropyl)-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.354755
• LogD (pH = 7.4): 3.354755
• Log P: 3.354755
• 摩尔折射率: 101.582 cm^3
• 极化性: 39.22666 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.06
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6