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

• ChemBase编号: 746640
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C1CCCC1)c1c(c(F)ccc1)F
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C20H23F2N3O2/c1-13-17(23-20(27-13)15-7-4-8-16(21)19(15)22)11-24-9-10-25(18(26)12-24)14-5-2-3-6-14/h4,7-8,14H,2-3,5-6,9-12H2,1H3
• InChIKey: XBEASAFOSLZQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[2-(2,3-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): 2.5856934
• LogD (pH = 7.4): 2.7468164
• Log P: 2.749311
• 摩尔折射率: 107.6164 cm^3
• 极化性: 37.420006 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: 3.69
• LOG S: -3.22
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4