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

• ChemBase编号: 558923
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C22H28ClN3O2/c1-16-20(24-22(28-16)17-6-4-7-18(23)14-17)15-26-11-3-2-8-19(26)10-13-25-12-5-9-21(25)27/h4,6-7,14,19H,2-3,5,8-13,15H2,1H3
• InChIKey: HUSJKCBYSCEOFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71280265
• LogD (pH = 7.4): 2.4800215
• Log P: 3.2090168
• 摩尔折射率: 121.7072 cm^3
• 极化性: 43.587154 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6