N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 551482
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C19H19FN2O2/c1-12-15-5-3-4-6-17(15)22(2)18(12)19(24)21-16(11-23)13-7-9-14(20)10-8-13/h3-10,16,23H,11H2,1-2H3,(H,21,24)
• InChIKey: MBLQAOXEUULXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1,3-dimethylindole-2-carboxamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.002996
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0402627
• LogD (pH = 7.4): 3.040263
• Log P: 3.040263
• 摩尔折射率: 91.7265 cm^3
• 极化性: 35.434925 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4