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

• ChemBase编号: 571330
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc(no1)c1ccccc1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-13(2)21-23-16-12-15(8-9-17(16)27-21)20(26)22-11-10-18-24-19(25-28-18)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)
• InChIKey: YPPWQYQRDVTCQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1214275
• LogD (pH = 7.4): 4.1214285
• Log P: 4.1214285
• 摩尔折射率: 115.0065 cm^3
• 极化性: 40.766582 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: 3.21
• LOG S: -6.02
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5