N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase编号: 828272
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1oc(cc1)CO)cc2)c1ccc(cc1)F
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C22H19FN2O3/c1-13-18-10-14(11-24-22(27)20-9-7-17(12-26)28-20)2-8-19(18)25-21(13)15-3-5-16(23)6-4-15/h2-10,25-26H,11-12H2,1H3,(H,24,27)
• InChIKey: OCILTQPAWXAVPW-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}-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.425617
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.307045
• LogD (pH = 7.4): 3.3070447
• Log P: 3.307045
• 摩尔折射率: 105.0878 cm^3
• 极化性: 41.465187 Å^3
• 极化表面积: 78.26 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: 3
• 质子供体: 3
• Log P: 3.25
• LOG S: -4.73
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5