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

• ChemBase编号: 737366
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C
• InChI: InChI=1S/C24H28N4O3/c1-16-10-20(31-27-16)14-26-24(30)23-21(12-18-6-3-4-7-18)28(17(2)11-22(23)29)15-19-8-5-9-25-13-19/h5,8-11,13,18H,3-4,6-7,12,14-15H2,1-2H3,(H,26,30)
• InChIKey: KXSVPOAZGBFXJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.892384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.383723
• LogD (pH = 7.4): 2.3915317
• Log P: 2.3916337
• 摩尔折射率: 121.3952 cm^3
• 极化性: 44.872124 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: 1.41
• LOG S: -4.67
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7