1-ethyl-6-methyl-2-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 630276
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-3-24-15(2)11-12-18(21(24)26)19(25)23-14-16-8-7-13-22-20(16)27-17-9-5-4-6-10-17/h4-13H,3,14H2,1-2H3,(H,23,25)
• InChIKey: KSQBEJCLGKZGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-2-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-2-oxo-N-[(2-phenoxypyridin-3-yl)methyl]pyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-2-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.67934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4048748
• LogD (pH = 7.4): 2.4049397
• Log P: 2.4049406
• 摩尔折射率: 105.3129 cm^3
• 极化性: 39.377617 Å^3
• 极化表面积: 71.53 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: 1.83
• LOG S: -3.41
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6