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

• ChemBase编号: 382291
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(noc1CCNC(=O)CCCc1ccc(Cl)cc1)C(C)C
• Canonical SMILES: O=C(NCCc1onc(n1)C(C)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-12(2)17-20-16(23-21-17)10-11-19-15(22)5-3-4-13-6-8-14(18)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,22)
• InChIKey: SLNIJQVWMKWYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.605277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.068689
• LogD (pH = 7.4): 4.068689
• Log P: 4.068689
• 摩尔折射率: 91.1722 cm^3
• 极化性: 34.623173 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.13
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8