3-(2-methylpropyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 714184
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C15H22N4O2/c1-4-6-19-7-5-16-14(19)10-17-15(20)13-9-12(18-21-13)8-11(2)3/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,17,20)
• InChIKey: BYDHFDWSPQCULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[(1-propylimidazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.399004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1414835
• LogD (pH = 7.4): 1.6609433
• Log P: 1.6777785
• 摩尔折射率: 80.7843 cm^3
• 极化性: 30.163055 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.38
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7