1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 591250
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-21-11-5-10-18(19(21)23)20(24)22(15-17-9-6-13-25-17)12-14-26-16-7-3-2-4-8-16/h2-5,7-8,10-11,17H,6,9,12-15H2,1H3
• InChIKey: ZSZNMNYKXFMJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
• 别名: 1-methyl-2-oxo-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5308287
• LogD (pH = 7.4): 1.5308292
• Log P: 1.5308292
• 摩尔折射率: 99.4388 cm^3
• 极化性: 37.966396 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.6
• LOG S: -2.31
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7