N-cyclopropyl-1-ethyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 553425
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N(C1CC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)c1c(C)cc(n(c1=O)CC)C)C1CC1
• InChI: InChI=1S/C21H26N2O4/c1-5-22-14(3)10-13(2)19(20(22)25)21(26)23(16-7-8-16)12-15-6-9-17(24)18(11-15)27-4/h6,9-11,16,24H,5,7-8,12H2,1-4H3
• InChIKey: UZJQXBHORKKGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-ethyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-ethyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-cyclopropyl-1-ethyl-N-(4-hydroxy-3-methoxybenzyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.928433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9992168
• LogD (pH = 7.4): 1.9979576
• Log P: 1.9992336
• 摩尔折射率: 105.7495 cm^3
• 极化性: 39.714417 Å^3
• 极化表面积: 70.08 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: 1.57
• LOG S: -3.24
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6