1-cyclopentyl-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 515905
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C21H26FN3O3/c1-14-18(23-21(28-14)15-7-8-17(22)19(11-15)27-2)12-24-9-10-25(20(26)13-24)16-5-3-4-6-16/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3
• InChIKey: ZUKSQQXEGQDABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.255879
• LogD (pH = 7.4): 2.4458876
• Log P: 2.448938
• 摩尔折射率: 113.8632 cm^3
• 极化性: 40.237118 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.92
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4