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

• ChemBase编号: 459296
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1c(noc1CN(C(=O)CCCc1ccc(Cl)cc1)C)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H19ClN4O2/c1-24(18(25)7-4-5-14-8-10-15(20)11-9-14)13-17-22-19(23-26-17)16-6-2-3-12-21-16/h2-3,6,8-12H,4-5,7,13H2,1H3
• InChIKey: NIIOOPKYGBDECS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9245496
• LogD (pH = 7.4): 3.9245496
• Log P: 3.9245496
• 摩尔折射率: 110.4259 cm^3
• 极化性: 38.55447 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.63
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7