2-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 491103
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c(C(=O)N(C(C)C)C(C)C)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1cc(C)c([nH]c1=O)C)C(C)C)C
• InChI: InChI=1S/C20H26N2O2/c1-12(2)22(13(3)4)20(24)17-10-8-7-9-16(17)18-11-14(5)15(6)21-19(18)23/h7-13H,1-6H3,(H,21,23)
• InChIKey: CTLZYZSBCBHKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N,N-diisopropylbenzamide
• 别名: 2-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N,N-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 11.65984
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9751415
• LogD (pH = 7.4): 2.975121
• Log P: 2.975142
• 摩尔折射率: 99.8051 cm^3
• 极化性: 37.16565 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.77
• LOG S: -3.95
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4