N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 655426
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C14H20N4O3/c1-4-12-16-13(21-18-12)5-6-15-14(19)11-8-10(17-20-11)7-9(2)3/h8-9H,4-7H2,1-3H3,(H,15,19)
• InChIKey: OINBAYUVCYVTMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.455566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9675742
• LogD (pH = 7.4): 1.9675405
• Log P: 1.9675754
• 摩尔折射率: 78.227 cm^3
• 极化性: 28.537495 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.0
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7