6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 639527
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCc1onc(c1)C)Cc1c(C)cccc1
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccncc1)C
• InChI: InChI=1S/C26H26N4O3/c1-17-6-4-5-7-21(17)14-23-25(26(32)28-15-22-12-18(2)29-33-22)24(31)13-19(3)30(23)16-20-8-10-27-11-9-20/h4-13H,14-16H2,1-3H3,(H,28,32)
• InChIKey: OQTNMYBQNSLZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-2-(2-methylbenzyl)-N-[(3-methyl-5-isoxazolyl)methyl]-4-oxo-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.901338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8596637
• LogD (pH = 7.4): 2.8815703
• Log P: 2.8818598
• 摩尔折射率: 129.982 cm^3
• 极化性: 47.741436 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.96
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7