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

• ChemBase编号: 507937
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C23H31N3O3/c1-3-28-20-10-8-19(9-11-20)23-24-21(17(2)29-23)16-25-12-4-6-18(14-25)15-26-13-5-7-22(26)27/h8-11,18H,3-7,12-16H2,1-2H3
• InChIKey: ACNHMRGHBVWJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(4-ethoxyphenyl)-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): 0.03844374
• LogD (pH = 7.4): 1.7757852
• Log P: 2.344335
• 摩尔折射率: 123.5878 cm^3
• 极化性: 44.235477 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: 3.1
• LOG S: -2.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5