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

• ChemBase编号: 481466
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-16-21(15-26-11-9-17(10-12-26)13-22(27)24-2)25-23(28-16)20-8-7-18-5-3-4-6-19(18)14-20/h3-8,14,17H,9-13,15H2,1-2H3,(H,24,27)
• InChIKey: DJTRMXXOXBQTAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.486403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6999059
• LogD (pH = 7.4): 2.3892736
• Log P: 2.8302598
• 摩尔折射率: 121.1653 cm^3
• 极化性: 44.4695 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: 3.08
• LOG S: -4.58
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5