2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 721067
• 分子式: C26H20F3N5O3S
• 平均质量: 539.5289096
• 单一同位素质量: 539.12389519
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(C(F)(F)F)cccc2)CC1)Cc1nc2n(c1)ccs2
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cn2c(n1)scc2)N1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H20F3N5O3S/c27-26(28,29)19-6-2-1-4-17(19)22(35)32-10-8-31(9-11-32)20-7-3-5-18-21(20)24(37)34(23(18)36)15-16-14-33-12-13-38-25(33)30-16/h1-7,12-14H,8-11,15H2
• InChIKey: VUSJBNMRYCJTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-{4-[2-(trifluoromethyl)benzoyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -7.17

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.447516
• LogD (pH = 7.4): 3.4570074
• Log P: 3.4571297
• 摩尔折射率: 147.1504 cm^3
• 极化性: 48.65164 Å^3
• 极化表面积: 78.23 Å^2