2-(dimethylamino)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 781877
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCCn1c(C)cccc1=O)C
• InChI: InChI=1S/C20H27N3O2/c1-15-9-5-6-11-17(15)19(22(3)4)20(25)21-13-8-14-23-16(2)10-7-12-18(23)24/h5-7,9-12,19H,8,13-14H2,1-4H3,(H,21,25)
• InChIKey: VBXROYGHXYSEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.656051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03351771
• LogD (pH = 7.4): 1.5624925
• Log P: 1.8657825
• 摩尔折射率: 103.8482 cm^3
• 极化性: 38.763336 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.51
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7