1-ethyl-N-(3-hydroxypropyl)-6-methyl-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 313523
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N(C/C=C/c1ccccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1ccc(n(c1=O)CC)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-3-23-17(2)12-13-19(21(23)26)20(25)22(15-8-16-24)14-7-11-18-9-5-4-6-10-18/h4-7,9-13,24H,3,8,14-16H2,1-2H3/b11-7+
• InChIKey: HKMODLNEPDVXSV-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(3-hydroxypropyl)-6-methyl-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(3-hydroxypropyl)-6-methyl-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-3-carboxamide
• 别名: 1-ethyl-N-(3-hydroxypropyl)-6-methyl-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.7313169
• LogD (pH = 7.4): 1.7313178
• Log P: 1.7313178
• 摩尔折射率: 107.2885 cm^3
• 极化性: 39.60829 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.932488
• 质子受体: 3
• 质子供体: 1