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

• ChemBase编号: 835179
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CC(c1onc(c1)C(=O)NCCc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C18H20N4O3/c1-12(2)15-11-14(21-24-15)18(23)19-9-8-17-20-16(22-25-17)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,19,23)
• InChIKey: IPPJFMZKQLCIIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.397314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0889752
• LogD (pH = 7.4): 3.0889714
• Log P: 3.0889752
• 摩尔折射率: 93.8498 cm^3
• 极化性: 34.39051 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: 1.7
• LOG S: -3.13
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7