N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-phenylacetamide

• ChemBase编号: 560115
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)Cc1ccccc1)F
• Canonical SMILES: O=C(Cc1ccccc1)NCc1cc(F)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H19FN2O/c1-12-13(2)22-19-15(9-16(20)10-17(12)19)11-21-18(23)8-14-6-4-3-5-7-14/h3-7,9-10,22H,8,11H2,1-2H3,(H,21,23)
• InChIKey: AIEOGLIGXLGPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-phenylacetamide
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-phenylacetamide
• 别名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.087077
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.7066474
• LogD (pH = 7.4): 3.7066474
• Log P: 3.7066474
• 摩尔折射率: 90.1909 cm^3
• 极化性: 35.034657 Å^3
• 极化表面积: 44.89 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: 2
• Log P: 3.34
• LOG S: -4.32
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4