2-(oxolan-2-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 656392
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2sccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C22H25N3O3S/c26-21-18-6-1-7-19(20(18)22(27)25(21)14-16-4-2-12-28-16)24-10-8-23(9-11-24)15-17-5-3-13-29-17/h1,3,5-7,13,16H,2,4,8-12,14-15H2
• InChIKey: RPSYESPAMYBOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(tetrahydro-2-furanylmethyl)-4-[4-(2-thienylmethyl)-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): 0.78038746
• LogD (pH = 7.4): 2.475412
• Log P: 2.928206
• 摩尔折射率: 114.4474 cm^3
• 极化性: 42.716534 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5