4-{4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 429634
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2oc(cc2)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C23H27N3O4/c1-16-7-8-18(30-16)14-24-9-11-25(12-10-24)20-6-2-5-19-21(20)23(28)26(22(19)27)15-17-4-3-13-29-17/h2,5-8,17H,3-4,9-15H2,1H3
• InChIKey: MIUVPSWAZHZUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(5-methyl-2-furyl)methyl]-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): 0.48960018
• LogD (pH = 7.4): 2.0271332
• Log P: 2.2751327
• 摩尔折射率: 115.0981 cm^3
• 极化性: 42.695194 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: 2.91
• LOG S: -3.32
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5