N-[(2,5-dimethylphenyl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 734671
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1cc(C)ccc1C
• InChI: InChI=1S/C18H22N2O2/c1-13-7-8-14(2)16(11-13)12-19-17(21)9-10-20-15(3)5-4-6-18(20)22/h4-8,11H,9-10,12H2,1-3H3,(H,19,21)
• InChIKey: GPITURUGIDWFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-(2,5-dimethylbenzyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.826086
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.325656
• LogD (pH = 7.4): 2.3256562
• Log P: 2.3256562
• 摩尔折射率: 90.959 cm^3
• 极化性: 33.474518 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.21
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5