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

• ChemBase编号: 857372
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N(Cc2nc(cc(c2)C)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1cc(C)cc(n1)C)C)C
• InChI: InChI=1S/C17H23N3O2/c1-11(2)6-14-9-16(22-19-14)17(21)20(5)10-15-8-12(3)7-13(4)18-15/h7-9,11H,6,10H2,1-5H3
• InChIKey: PQLXYTALQQPHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.350536 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9953636
• LogD (pH = 7.4): 2.3453197
• Log P: 2.3523426
• 摩尔折射率: 86.1835 cm^3

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.1