4-[(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine

• ChemBase编号: 851055
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(nc(c(o1)C)CN1CC(CN2CCOCC2)CCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCCC(C1)CN1CCOCC1)C
• InChI: InChI=1S/C24H35N3O3/c1-17-13-23(28-4)18(2)12-21(17)24-25-22(19(3)30-24)16-27-7-5-6-20(15-27)14-26-8-10-29-11-9-26/h12-13,20H,5-11,14-16H2,1-4H3
• InChIKey: FAXBDCSMOVGXQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33989576
• LogD (pH = 7.4): 2.1624177
• Log P: 3.341972
• 摩尔折射率: 130.8296 cm^3
• 极化性: 46.935993 Å^3
• 极化表面积: 50.97 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: 0
• Log P: 3.35
• LOG S: -2.54
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5