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

• ChemBase编号: 356990
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: n1c(oc(c1CN1CC(=O)N(CC1)C1CCCC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C20H23F2N3O2/c1-13-18(23-20(27-13)14-8-15(21)10-16(22)9-14)11-24-6-7-25(19(26)12-24)17-4-2-3-5-17/h8-10,17H,2-7,11-12H2,1H3
• InChIKey: WIVYVYRDXZADIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5716784
• LogD (pH = 7.4): 2.7465565
• Log P: 2.749311
• 摩尔折射率: 107.6164 cm^3
• 极化性: 37.417496 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.47
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4