N-[2-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 721388
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(nc(c(o1)C)CN1C(CCNC(=O)C)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-14-19(23-20(26-14)17-8-3-4-9-18(17)21)13-24-12-6-5-7-16(24)10-11-22-15(2)25/h3-4,8-9,16H,5-7,10-13H2,1-2H3,(H,22,25)
• InChIKey: BXVFVRRMOANKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.571682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29322943
• LogD (pH = 7.4): 2.0571458
• Log P: 2.7583377
• 摩尔折射率: 113.9152 cm^3
• 极化性: 40.65077 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.27
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6