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

• ChemBase编号: 675016
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2occc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H25N3O4/c26-21-18-6-1-7-19(20(18)22(27)25(21)15-17-5-3-13-29-17)24-10-8-23(9-11-24)14-16-4-2-12-28-16/h1-2,4,6-7,12,17H,3,5,8-11,13-15H2
• InChIKey: PXJCKIYVJGFSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-furylmethyl)-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): 0.41353294
• LogD (pH = 7.4): 1.8786824
• Log P: 2.0755713
• 摩尔折射率: 109.9484 cm^3
• 极化性: 40.934013 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.48
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5