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

• ChemBase编号: 358476
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(CCOc1ccccc1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N2O3/c1-15-7-5-10-18(22)20(15)13-6-12-19-17(21)11-14-23-16-8-3-2-4-9-16/h2-5,7-10H,6,11-14H2,1H3,(H,19,21)
• InChIKey: PHKSLVHJMKCXDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7088785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2783495
• LogD (pH = 7.4): 1.2783495
• Log P: 1.2783495
• 摩尔折射率: 91.6816 cm^3
• 极化性: 34.309555 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 8