5-methoxy-4-oxo-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 835298
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N(CC1OCCC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-26-20-14-22-18(13-19(20)24)21(25)23(15-17-10-6-12-27-17)11-5-9-16-7-3-2-4-8-16/h2-5,7-9,13-14,17H,6,10-12,15H2,1H3,(H,22,24)/b9-5+
• InChIKey: KLRVKBQMTOOGLI-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.23701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.160692
• LogD (pH = 7.4): 2.1547945
• Log P: 2.1607685
• 摩尔折射率: 106.4418 cm^3
• 极化性: 39.648678 Å^3
• 极化表面积: 67.87 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: 0.39
• LOG S: -2.22
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7