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

• ChemBase编号: 432388
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(onc1C)CN(C(=O)CCCc1ccc(Cl)cc1)CC
• Canonical SMILES: CCN(C(=O)CCCc1ccc(cc1)Cl)Cc1onc(n1)C
• InChI: InChI=1S/C16H20ClN3O2/c1-3-20(11-15-18-12(2)19-22-15)16(21)6-4-5-13-7-9-14(17)10-8-13/h7-10H,3-6,11H2,1-2H3
• InChIKey: BYDJMJKBJLEWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.277648
• LogD (pH = 7.4): 3.277648
• Log P: 3.277648
• 摩尔折射率: 86.9167 cm^3
• 极化性: 32.7888 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.85
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7