N-[2-(2-hydroxyethoxy)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 530548
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCOCCO
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)NCCOCCO
• InChI: InChI=1S/C12H18N2O4/c1-8-7-9(2)14-12(17)10(8)11(16)13-3-5-18-6-4-15/h7,15H,3-6H2,1-2H3,(H,13,16)(H,14,17)
• InChIKey: OCDQCYDEIJRPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-hydroxyethoxy)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034855
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2708063
• LogD (pH = 7.4): -1.2708943
• Log P: -1.2708051
• 摩尔折射率: 68.2754 cm^3
• 极化性: 25.415436 Å^3
• 极化表面积: 87.66 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: 4
• 质子供体: 3
• Log P: -1.29
• LOG S: -1.26
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6