2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 754228
• 分子式: C27H22F2N4O2S
• 平均质量: 504.5509864
• 单一同位素质量: 504.1431534
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2F)CC1)Cc1nc2c(s1)cccc2
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1nc2c(s1)cccc2)N1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H22F2N4O2S/c28-19-6-4-7-20(29)18(19)15-31-11-13-32(14-12-31)22-9-3-5-17-25(22)27(35)33(26(17)34)16-24-30-21-8-1-2-10-23(21)36-24/h1-10H,11-16H2
• InChIKey: GIAUEPLYGXYUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(1,3-benzothiazol-2-ylmethyl)-4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(1,3-benzothiazol-2-ylmethyl)-4-[4-(2,6-difluorobenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.118225
• LogD (pH = 7.4): 4.7984753
• Log P: 4.820005
• 摩尔折射率: 134.7459 cm^3
• 极化性: 50.939285 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.39
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5