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

• ChemBase编号: 484203
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-14-19(23-20(26-14)16-6-8-17(21)9-7-16)13-24-12-4-3-5-18(24)10-11-22-15(2)25/h6-9,18H,3-5,10-13H2,1-2H3,(H,22,25)
• InChIKey: DPOJLPHKRVTSPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.608884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25925812
• LogD (pH = 7.4): 2.0267496
• Log P: 2.7583377
• 摩尔折射率: 113.9152 cm^3
• 极化性: 40.634735 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: 3.35
• LOG S: -3.62
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6