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

• ChemBase编号: 524655
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-13-17(22-19(25-13)15-4-3-5-16(20)11-15)12-23-8-6-14(7-9-23)10-18(24)21-2/h3-5,11,14H,6-10,12H2,1-2H3,(H,21,24)
• InChIKey: NZUQRXOCIOWNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3300378
• LogD (pH = 7.4): 2.0141988
• Log P: 2.4448278
• 摩尔折射率: 109.5199 cm^3
• 极化性: 38.793438 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.1
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5