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

• ChemBase编号: 374266
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C20H24FN3O2/c1-14-18(22-20(26-14)15-5-4-6-16(21)11-15)12-23-9-10-24(19(25)13-23)17-7-2-3-8-17/h4-6,11,17H,2-3,7-10,12-13H2,1H3
• InChIKey: ABESELPVHXBCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[2-(3-fluorophenyl)-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): 2.4137
• LogD (pH = 7.4): 2.6035619
• Log P: 2.606609
• 摩尔折射率: 107.4 cm^3
• 极化性: 37.703968 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: 3.62
• LOG S: -3.09
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4