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

• ChemBase编号: 630797
• 分子式: C32H30N4O2S
• 平均质量: 534.6712
• 单一同位素质量: 534.20894722
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2Cc3c(CC2)cccc3)CC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1scc(n1)c1ccccc1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C32H30N4O2S/c37-31-26-11-6-12-28(35-17-15-34(16-18-35)25-14-13-22-7-4-5-10-24(22)19-25)30(26)32(38)36(31)20-29-33-27(21-39-29)23-8-2-1-3-9-23/h1-12,21,25H,13-20H2
• InChIKey: AJSVTTMOBOHOFK-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-(1,2,3,4-tetrahydronaphthalen-2-yl)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-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): 3.04016
• LogD (pH = 7.4): 4.7906694
• Log P: 5.9191294
• 摩尔折射率: 155.5508 cm^3
• 极化性: 59.671196 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: 5.7
• LOG S: -7.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5