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

• ChemBase编号: 384810
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C23H30FN3O3/c1-16-20(25-23(30-16)17-8-9-19(24)21(14-17)29-2)15-27-11-4-3-6-18(27)10-13-26-12-5-7-22(26)28/h8-9,14,18H,3-7,10-13,15H2,1-2H3
• InChIKey: MPSCURSRGIJPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-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): 0.10382379
• LogD (pH = 7.4): 1.8700455
• Log P: 2.5900028
• 摩尔折射率: 123.582 cm^3
• 极化性: 43.90915 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: 3.12
• LOG S: -2.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6