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

• ChemBase编号: 747999
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(nc(c(o1)C)CN1CCC(NC(=O)C)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCC(CC1)NC(=O)C)C
• InChI: InChI=1S/C19H24FN3O3/c1-12-18(11-23-8-6-14(7-9-23)21-13(2)24)22-19(26-12)16-5-4-15(25-3)10-17(16)20/h4-5,10,14H,6-9,11H2,1-3H3,(H,21,24)
• InChIKey: SBTXRNUNVLFFNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65344703
• LogD (pH = 7.4): 0.90834105
• Log P: 1.1773925
• 摩尔折射率: 106.5444 cm^3
• 极化性: 37.29108 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: 1.42
• LOG S: -3.05
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5