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

• ChemBase编号: 748273
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(nc(c(o1)C)CN1CCC(NC(=O)C)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCC(CC1)NC(=O)C)C
• InChI: InChI=1S/C23H27N3O3/c1-15-21(14-26-12-10-17(11-13-26)24-16(2)27)25-23(29-15)20-8-9-22(28-3)19-7-5-4-6-18(19)20/h4-9,17H,10-14H2,1-3H3,(H,24,27)
• InChIKey: CIKNXHMFHOZJIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.525189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.016728401
• LogD (pH = 7.4): 1.6405787
• Log P: 2.0241673
• 摩尔折射率: 122.7782 cm^3
• 极化性: 45.124123 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.61
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5