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

• ChemBase编号: 582428
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(CC1OCCC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-22-13-6-12-19(20(22)24)21(25)23(16-18-11-7-15-26-18)14-5-10-17-8-3-2-4-9-17/h2-6,8-10,12-13,18H,7,11,14-16H2,1H3/b10-5+
• InChIKey: KREWRPMOCDRJNA-BJMVGYQFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2211676
• LogD (pH = 7.4): 2.2211683
• Log P: 2.2211683
• 摩尔折射率: 103.8178 cm^3
• 极化性: 38.951714 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6