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

• ChemBase编号: 716832
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C22H28FN3O3/c1-15-19(24-22(29-15)16-8-9-18(23)20(12-16)28-2)13-25-10-11-26(21(27)14-25)17-6-4-3-5-7-17/h8-9,12,17H,3-7,10-11,13-14H2,1-2H3
• InChIKey: NLHYHXROHAJYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclohexyl-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): 2.7004476
• LogD (pH = 7.4): 2.8904562
• Log P: 2.8935065
• 摩尔折射率: 118.4642 cm^3
• 极化性: 42.07272 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: 4.06
• LOG S: -3.13
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4