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

• ChemBase编号: 564218
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(nc(c(o1)C)CN1C(CCN2C(=O)CCC2)CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C24H33N3O4/c1-17-21(25-24(31-17)20-10-9-19(29-2)15-22(20)30-3)16-27-12-5-4-7-18(27)11-14-26-13-6-8-23(26)28/h9-10,15,18H,4-8,11-14,16H2,1-3H3
• InChIKey: OBISNQFKJDUNJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16188094
• LogD (pH = 7.4): 1.6003959
• Log P: 2.2896297
• 摩尔折射率: 129.8288 cm^3
• 极化性: 46.761627 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.99
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6