2-[2-(4-fluorophenyl)ethyl]-4-[4-(2-oxo-2H-chromene-3-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 673342
• 分子式: C30H24FN3O5
• 平均质量: 525.5270632
• 单一同位素质量: 525.1699991
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(=O)oc3c(c2)cccc3)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C30H24FN3O5/c31-21-10-8-19(9-11-21)12-13-34-28(36)22-5-3-6-24(26(22)29(34)37)32-14-16-33(17-15-32)27(35)23-18-20-4-1-2-7-25(20)39-30(23)38/h1-11,18H,12-17H2
• InChIKey: FMUCAQGLFHUUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(2-oxo-2H-chromene-3-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[(2-oxo-2H-chromen-3-yl)carbonyl]-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): 3.8489404
• LogD (pH = 7.4): 3.8489416
• Log P: 3.8489416
• 摩尔折射率: 143.5246 cm^3
• 极化性: 52.9064 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -6.62
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5