1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 449692
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C19H24N2O2/c1-13-6-4-7-16(10-13)19-20-18(15(3)23-19)12-21-9-5-8-17(11-21)14(2)22/h4,6-7,10,17H,5,8-9,11-12H2,1-3H3
• InChIKey: RCQZPLPAFMRTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethanone
• 别名: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.802298
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2734617
• LogD (pH = 7.4): 2.8977401
• Log P: 3.2344024
• 摩尔折射率: 101.8594 cm^3
• 极化性: 35.71708 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.39
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4