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

• ChemBase编号: 362008
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1CC(CO)(CCC1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H30N2O4/c1-14-18(25-4)8-7-16(19(14)26-5)20-22-17(15(2)27-20)11-23-10-6-9-21(3,12-23)13-24/h7-8,24H,6,9-13H2,1-5H3
• InChIKey: RBAAXKTVEXXYRL-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}-3-methylpiperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidin-3-yl)methanol
• 别名: (1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.079737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48008472
• LogD (pH = 7.4): 2.188805
• Log P: 2.6729848
• 摩尔折射率: 115.7932 cm^3
• 极化性: 41.298386 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: 2.92
• LOG S: -3.42
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6