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

• ChemBase编号: 399914
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1CC(CO)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: OCC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H28N2O4/c1-13-18(24-3)8-7-16(19(13)25-4)20-21-17(14(2)26-20)11-22-9-5-6-15(10-22)12-23/h7-8,15,23H,5-6,9-12H2,1-4H3
• InChIKey: PSWQVXOEHNZFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13953996
• LogD (pH = 7.4): 1.6008415
• Log P: 2.1806333
• 摩尔折射率: 111.4503 cm^3
• 极化性: 39.458035 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.85
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6