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

• ChemBase编号: 828898
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1c(C)cc(n(c1=O)CC)C
• InChI: InChI=1S/C18H24N2O4/c1-4-20-13(3)8-12(2)16(18(20)23)17(22)19-10-14(11-21)9-15-6-5-7-24-15/h5-8,14,21H,4,9-11H2,1-3H3,(H,19,22)
• InChIKey: PNSYDQAPAMGLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.841843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37864912
• LogD (pH = 7.4): 0.37864953
• Log P: 0.37864956
• 摩尔折射率: 93.3999 cm^3
• 极化性: 34.823433 Å^3
• 极化表面积: 82.78 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: 2
• Log P: 1.1
• LOG S: -2.56
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 7