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

• ChemBase编号: 519832
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(n1cccc1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(C(n1cccc1)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O/c1-15-20-13-17(14-25-23(28)16(2)27-11-3-4-12-27)5-10-21(20)26-22(15)18-6-8-19(24)9-7-18/h3-13,16,26H,14H2,1-2H3,(H,25,28)
• InChIKey: GHDZGIZXTFZYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.33033
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.786872
• LogD (pH = 7.4): 4.786872
• Log P: 4.786872
• 摩尔折射率: 108.9813 cm^3
• 极化性: 43.7922 Å^3
• 极化表面积: 49.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 4.31
• LOG S: -5.62
• 极化表面积: 49.82 Å^2
• 可自由旋转的化学键: 5