4-(dimethylamino)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide

• ChemBase编号: 474659
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCCN(C)C)cc2)c1c(F)cccc1
• Canonical SMILES: CN(CCCC(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)C
• InChI: InChI=1S/C22H26FN3O/c1-15-18-13-16(14-24-21(27)9-6-12-26(2)3)10-11-20(18)25-22(15)17-7-4-5-8-19(17)23/h4-5,7-8,10-11,13,25H,6,9,12,14H2,1-3H3,(H,24,27)
• InChIKey: VPZCFQFPYSXTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide
• IUPAC传统名: 4-(dimethylamino)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide
• 别名: 4-(dimethylamino)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.188295
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.24391325
• LogD (pH = 7.4): 1.4294271
• Log P: 3.657145
• 摩尔折射率: 108.2164 cm^3
• 极化性: 43.557777 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 3.91
• LOG S: -5.22
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 7