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

• ChemBase编号: 689396
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cscc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)Cc1cscc1
• InChI: InChI=1S/C23H25N3O4S/c27-20(13-16-6-12-31-15-16)25-9-7-24(8-10-25)19-5-1-4-18-21(19)23(29)26(22(18)28)14-17-3-2-11-30-17/h1,4-6,12,15,17H,2-3,7-11,13-14H2
• InChIKey: WCEVLNJZZMJJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-{4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-4-{4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(tetrahydro-2-furanylmethyl)-4-[4-(3-thienylacetyl)-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): 2.1325266
• LogD (pH = 7.4): 2.1325276
• Log P: 2.1325276
• 摩尔折射率: 119.0438 cm^3
• 极化性: 44.27997 Å^3
• 极化表面积: 70.16 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: 1.46
• LOG S: -4.55
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5