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

• ChemBase编号: 720864
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCCC(C1)CN1CCCC1=O)C
• InChI: InChI=1S/C23H31N3O3/c1-16-12-19(8-9-21(16)28-3)23-24-20(17(2)29-23)15-25-10-4-6-18(13-25)14-26-11-5-7-22(26)27/h8-9,12,18H,4-7,10-11,13-15H2,1-3H3
• InChIKey: CDXKJOBGVAKIDG-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)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18078674
• LogD (pH = 7.4): 1.9211658
• Log P: 2.5009484
• 摩尔折射率: 123.8804 cm^3
• 极化性: 44.159145 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.71
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5