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

• ChemBase编号: 358114
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)N(Cc2c(onc2C)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C15H21N3O3/c1-9(2)6-12-7-14(21-17-12)15(19)18(5)8-13-10(3)16-20-11(13)4/h7,9H,6,8H2,1-5H3
• InChIKey: JWNHLLKUSNGOLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5391853
• LogD (pH = 7.4): 1.539228
• Log P: 1.5392286
• 摩尔折射率: 80.4131 cm^3
• 极化性: 29.288734 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.78
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5