1-methyl-2-oxo-N-[3-(propan-2-yloxy)propyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 339337
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(=O)cc(C(=O)NCCCOC(C)C)ccn1C
• Canonical SMILES: CC(OCCCNC(=O)c1ccn(c(=O)c1)C)C
• InChI: InChI=1S/C13H20N2O3/c1-10(2)18-8-4-6-14-13(17)11-5-7-15(3)12(16)9-11/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,17)
• InChIKey: YFGNTLUALKWKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[3-(propan-2-yloxy)propyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-(3-isopropoxypropyl)-1-methyl-2-oxopyridine-4-carboxamide
• 别名: N-(3-isopropoxypropyl)-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.678036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.121308096
• LogD (pH = 7.4): -0.12130751
• Log P: -0.1213075
• 摩尔折射率: 70.7364 cm^3
• 极化性: 26.590725 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.09
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6