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

• ChemBase编号: 442785
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc(no1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H17ClN4O3/c1-10(2)14-9-13(21-24-14)17(23)19-8-7-15-20-16(22-25-15)11-3-5-12(18)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,19,23)
• InChIKey: NXWQJYYUXGNPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[3-(4-chlorophenyl)-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): 3.6903856
• LogD (pH = 7.4): 3.6903818
• Log P: 3.6903856
• 摩尔折射率: 104.7194 cm^3
• 极化性: 35.21659 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.56
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6