2,3-difluoro-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase编号: 394244
• 分子式: C19H18F2N2O
• 平均质量: 328.3558264
• 单一同位素质量: 328.13871965
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(c(F)ccc1)F)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cccc(c2F)F)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H18F2N2O/c1-10-7-13(18-15(8-10)11(2)12(3)23-18)9-22-19(24)14-5-4-6-16(20)17(14)21/h4-8,23H,9H2,1-3H3,(H,22,24)
• InChIKey: AHZXHPZJKDBAAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.647311
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.382605
• LogD (pH = 7.4): 4.382603
• Log P: 4.382605
• 摩尔折射率: 91.3971 cm^3
• 极化性: 34.386997 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.09
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 3