N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 405255
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1CNC(=O)C1ON=C(C1)C(C)C)c1c(C)cccc1
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H20N4O3/c1-10(2)13-8-14(23-20-13)17(22)18-9-15-19-16(21-24-15)12-7-5-4-6-11(12)3/h4-7,10,14H,8-9H2,1-3H3,(H,18,22)
• InChIKey: UMQRAXLLBVIURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.296143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5765033
• LogD (pH = 7.4): 3.5786848
• Log P: 3.578718
• 摩尔折射率: 99.3973 cm^3
• 极化性: 34.13098 Å^3
• 极化表面积: 89.61 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: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.41
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5