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

• ChemBase编号: 359387
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-12-17(11-22-8-6-16(7-9-22)20-13(2)23)21-18(24-12)14-4-3-5-15(19)10-14/h3-5,10,16H,6-9,11H2,1-2H3,(H,20,23)
• InChIKey: PNIIEARQYAMMRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3384905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11099757
• LogD (pH = 7.4): 1.4888675
• Log P: 1.7964065
• 摩尔折射率: 104.6696 cm^3
• 极化性: 36.954422 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4