N-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 715578
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(CC1OCCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cccn(c1=O)C)CC1CCCO1
• InChI: InChI=1S/C21H26N2O4/c1-22-12-3-6-19(20(22)24)21(25)23(15-18-5-4-14-27-18)13-11-16-7-9-17(26-2)10-8-16/h3,6-10,12,18H,4-5,11,13-15H2,1-2H3
• InChIKey: QGWNXGMSBWWXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-oxo-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): 1.7422421
• LogD (pH = 7.4): 1.7422427
• Log P: 1.7422427
• 摩尔折射率: 104.7174 cm^3
• 极化性: 39.802166 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: 0.79
• LOG S: -2.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7