2-oxo-2-(pyridin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 766889
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C(=O)c1cnccc1)C
• Canonical SMILES: Cc1cc(CNC(=O)C(=O)c2cccnc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H19N3O2/c1-11-7-15(17-16(8-11)12(2)13(3)22-17)10-21-19(24)18(23)14-5-4-6-20-9-14/h4-9,22H,10H2,1-3H3,(H,21,24)
• InChIKey: FKAYRECRHHZIQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.439624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.73578
• LogD (pH = 7.4): 2.739141
• Log P: 2.7391877
• 摩尔折射率: 93.7489 cm^3
• 极化性: 36.29965 Å^3
• 极化表面积: 74.85 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.81
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4