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

• ChemBase编号: 424589
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(nc(c(o1)C)CN1CCC(CN2C(=O)CCC2)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C23H31N3O4/c1-16-20(24-23(30-16)19-7-6-18(28-2)13-21(19)29-3)15-25-11-8-17(9-12-25)14-26-10-4-5-22(26)27/h6-7,13,17H,4-5,8-12,14-15H2,1-3H3
• InChIKey: MAAKYWAKNNRWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39013156
• LogD (pH = 7.4): 1.3143351
• Log P: 1.7882991
• 摩尔折射率: 125.4012 cm^3
• 极化性: 44.92185 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.97
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5