3-{3-[1-(dimethylamino)ethyl]phenyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 578742
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1cc(C)c([nH]c1=O)C)C)C
• InChI: InChI=1S/C17H22N2O/c1-11-9-16(17(20)18-12(11)2)15-8-6-7-14(10-15)13(3)19(4)5/h6-10,13H,1-5H3,(H,18,20)
• InChIKey: GMOPQJBXOMJHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-5,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.664968
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7373329
• LogD (pH = 7.4): 0.8315592
• Log P: 2.4883554
• 摩尔折射率: 85.56 cm^3
• 极化性: 32.20045 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.66
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3