1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 693225
• 分子式: C20H21F2N3OS
• 平均质量: 389.4620464
• 单一同位素质量: 389.13733975
• SMILES: c1(nc(c(o1)C)CN1CCN(Cc2sccc2)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)Cc1cccs1)c1cccc(c1F)F
• InChI: InChI=1S/C20H21F2N3OS/c1-14-18(23-20(26-14)16-5-2-6-17(21)19(16)22)13-25-9-7-24(8-10-25)12-15-4-3-11-27-15/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: MAFOYVVLDAHKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)piperazine
• 别名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• LogD (pH = 5.5): 1.7603047
• LogD (pH = 7.4): 3.4628422
• Log P: 3.9322155
• 摩尔折射率: 113.0246 cm^3
• 极化性: 39.31515 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 4.28
• LOG S: -2.92
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0