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

• ChemBase编号: 669794
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(C(=O)NC(Cn2cncc2)CC)onc(c1)C
• Canonical SMILES: CCC(NC(=O)c1onc(c1)C)Cn1cncc1
• InChI: InChI=1S/C12H16N4O2/c1-3-10(7-16-5-4-13-8-16)14-12(17)11-6-9(2)15-18-11/h4-6,8,10H,3,7H2,1-2H3,(H,14,17)
• InChIKey: GOSUUSSVVWWWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.590631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22196291
• LogD (pH = 7.4): 0.24238259
• Log P: 0.3095032
• 摩尔折射率: 66.8274 cm^3
• 极化性: 24.748064 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.1
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5