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

• ChemBase编号: 466766
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(nc(c(o1)C)CN1CCC(CN2C(=O)CCC2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C23H31N3O3/c1-3-28-21-8-5-4-7-19(21)23-24-20(17(2)29-23)16-25-13-10-18(11-14-25)15-26-12-6-9-22(26)27/h4-5,7-8,18H,3,6,9-16H2,1-2H3
• InChIKey: QFVYXGGKMGFUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-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): 0.108625144
• LogD (pH = 7.4): 1.8177075
• Log P: 2.3027782
• 摩尔折射率: 123.6866 cm^3
• 极化性: 44.242455 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.66
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5