N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-4-yl)ethyl]propanamide

• ChemBase编号: 727627
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(C(c1ccncc1)C)C
• Canonical SMILES: O=C(N(C(c1ccncc1)C)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H21N3O2/c1-13-5-4-6-17(22)20(13)12-9-16(21)19(3)14(2)15-7-10-18-11-8-15/h4-8,10-11,14H,9,12H2,1-3H3
• InChIKey: ZGAKXLDLSGMOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-4-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(2-methyl-6-oxopyridin-1-yl)-N-[1-(pyridin-4-yl)ethyl]propanamide
• 别名: N-methyl-3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(1-pyridin-4-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6131711
• LogD (pH = 7.4): 0.7197962
• Log P: 0.721392
• 摩尔折射率: 88.0352 cm^3
• 极化性: 32.728844 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5