N-[2-(3-fluorophenyl)ethyl]-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 507780
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C19H19FN2O/c1-13-5-3-7-15-12-17(22(2)18(13)15)19(23)21-10-9-14-6-4-8-16(20)11-14/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)
• InChIKey: NYMLMKLJXHUVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-1,7-dimethylindole-2-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.100624
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.959259
• LogD (pH = 7.4): 3.959259
• Log P: 3.959259
• 摩尔折射率: 90.519 cm^3
• 极化性: 34.82417 Å^3
• 极化表面积: 34.03 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: 1
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.32
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 4