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

• ChemBase编号: 757721
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C23H32N2O3/c1-15(2)11-21(26)19-7-6-10-25(13-19)14-20-17(4)28-23(24-20)18-8-9-22(27-5)16(3)12-18/h8-9,12,15,19H,6-7,10-11,13-14H2,1-5H3
• InChIKey: ZCTIDGPLETVOOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.32
• 极化表面积: 55.57 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.211039
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6268692
• LogD (pH = 7.4): 4.2145033
• Log P: 4.508855
• 摩尔折射率: 122.0991 cm^3
• 极化性: 43.755028 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7