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

• ChemBase编号: 671850
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C24H33N3O3/c1-17-15-19(9-10-22(17)29-3)24-25-21(18(2)30-24)16-27-12-5-4-7-20(27)11-14-26-13-6-8-23(26)28/h9-10,15,20H,4-8,11-14,16H2,1-3H3
• InChIKey: RVLAYBDZRUWONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43552038
• LogD (pH = 7.4): 2.2052505
• Log P: 2.9607222
• 摩尔折射率: 128.4068 cm^3
• 极化性: 46.000874 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: 3.6
• LOG S: -2.96
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6