N-[2-(benzyloxy)ethyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 619859
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCCOCc1ccccc1
• Canonical SMILES: CC(c1ccc(c(=O)n1C)C(=O)NCCOCc1ccccc1)C
• InChI: InChI=1S/C19H24N2O3/c1-14(2)17-10-9-16(19(23)21(17)3)18(22)20-11-12-24-13-15-7-5-4-6-8-15/h4-10,14H,11-13H2,1-3H3,(H,20,22)
• InChIKey: HZGSFGQSVFMVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3596325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.01158
• LogD (pH = 7.4): 2.01158
• Log P: 2.01158
• 摩尔折射率: 96.206 cm^3
• 极化性: 36.16086 Å^3
• 极化表面积: 58.64 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: 2.2
• LOG S: -3.47
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7