N-methyl-3-(2-methylpropyl)-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 738175
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(C(=O)N(Cc2oncc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1ccno1)C)C
• InChI: InChI=1S/C13H17N3O3/c1-9(2)6-10-7-12(19-15-10)13(17)16(3)8-11-4-5-14-18-11/h4-5,7,9H,6,8H2,1-3H3
• InChIKey: LKJSXQVILNLHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylpropyl)-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-methylpropyl)-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-(5-isoxazolylmethyl)-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): 1.1282971
• LogD (pH = 7.4): 1.1282982
• Log P: 1.1282982
• 摩尔折射率: 70.5494 cm^3
• 极化性: 25.783512 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: -0.4
• LOG S: -2.09
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5