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

• ChemBase编号: 558763
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1c(cc(o1)CN(C(=O)CCCc1ccc(Cl)cc1)C)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H20ClN3O2/c1-24(20(25)4-2-3-15-5-7-17(21)8-6-15)14-18-13-19(23-26-18)16-9-11-22-12-10-16/h5-13H,2-4,14H2,1H3
• InChIKey: YMEANBCYBGXDBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.564215
• LogD (pH = 7.4): 3.5689478
• Log P: 3.5690086
• 摩尔折射率: 101.5274 cm^3
• 极化性: 40.074078 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: 2.33
• LOG S: -3.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7