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

• ChemBase编号: 763282
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2occc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C22H23N3O5/c26-20-16-5-1-6-17(19(16)22(28)25(20)14-15-4-2-12-29-15)23-8-10-24(11-9-23)21(27)18-7-3-13-30-18/h1,3,5-7,13,15H,2,4,8-12,14H2
• InChIKey: ZENNPFLQKOHMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-furoyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-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): 1.432166
• LogD (pH = 7.4): 1.4321669
• Log P: 1.4321669
• 摩尔折射率: 110.2775 cm^3
• 极化性: 40.474125 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -4.09
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 4