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

• ChemBase编号: 642926
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1(ON=C(C1)C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCC1(C)ON=C(C1)C)C
• InChI: InChI=1S/C14H21N3O3/c1-9(2)5-11-6-12(17-19-11)13(18)15-8-14(4)7-10(3)16-20-14/h6,9H,5,7-8H2,1-4H3,(H,15,18)
• InChIKey: PMHLIOCTHUJXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-5-isobutylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.374355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8506013
• LogD (pH = 7.4): 1.8524821
• Log P: 1.8525102
• 摩尔折射率: 74.9049 cm^3
• 极化性: 28.243212 Å^3
• 极化表面积: 76.72 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: 1
• Log P: 2.16
• LOG S: -3.08
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5