2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 723939
• 分子式: C32H27N5O2S
• 平均质量: 545.65408
• 单一同位素质量: 545.18854613
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c3c(ncc2)cccc3)CC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1scc(n1)c1ccccc1)N1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C32H27N5O2S/c38-31-25-10-6-12-28(30(25)32(39)37(31)20-29-34-27(21-40-29)22-7-2-1-3-8-22)36-17-15-35(16-18-36)19-23-13-14-33-26-11-5-4-9-24(23)26/h1-14,21H,15-20H2
• InChIKey: TUYCFCKAGQIJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[4-(4-quinolinylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8192294
• LogD (pH = 7.4): 4.578952
• Log P: 5.2438984
• 摩尔折射率: 157.1363 cm^3
• 极化性: 61.65845 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.09
• LOG S: -6.25
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6