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

• ChemBase编号: 708232
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-17-23(16-27-13-11-20(12-14-27)25-18(2)28)26-24(29-17)19-7-6-10-22(15-19)30-21-8-4-3-5-9-21/h3-10,15,20H,11-14,16H2,1-2H3,(H,25,28)
• InChIKey: VOBOHKTZOAUTPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78011596
• LogD (pH = 7.4): 2.3823993
• Log P: 2.6926491
• 摩尔折射率: 126.1056 cm^3
• 极化性: 45.414127 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.42
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6