N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 656267
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1onc(c1)CC(C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-10(2)6-13-8-15(23-20-13)16(21)18-9-14-11(3)7-12(4)19-17(14)22-5/h7-8,10H,6,9H2,1-5H3,(H,18,21)
• InChIKey: PTQJDVSRJHGYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.415894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4574525
• LogD (pH = 7.4): 2.4836328
• Log P: 2.483981
• 摩尔折射率: 88.5857 cm^3
• 极化性: 33.05282 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.65
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6