N-[(4-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 717334
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cc(C)c([nH]c1=O)C)CC1CCCO1
• InChI: InChI=1S/C21H26N2O4/c1-14-11-19(20(24)22-15(14)2)21(25)23(13-18-5-4-10-27-18)12-16-6-8-17(26-3)9-7-16/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,22,24)
• InChIKey: CSYZWFKMISDLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-(4-methoxybenzyl)-5,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6753378
• LogD (pH = 7.4): 1.6752433
• Log P: 1.6753393
• 摩尔折射率: 105.1668 cm^3
• 极化性: 39.80013 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6