N-[2-(dimethylamino)ethyl]-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 427652
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(CCN(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(C)c(n(c1=O)C)CC)CCN(C)C
• InChI: InChI=1S/C16H27N3O3/c1-6-14-12(2)11-13(15(21)18(14)5)16(22)19(9-10-20)8-7-17(3)4/h11,20H,6-10H2,1-5H3
• InChIKey: VSDOHNMNJVTNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0895662
• LogD (pH = 7.4): -1.334174
• Log P: -0.23531054
• 摩尔折射率: 89.5684 cm^3
• 极化性: 33.55897 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.7
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 7