(10aS)-2-(2-methoxyphenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase编号: 193455
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C18H16N2O3/c1-23-16-9-5-4-8-14(16)20-17(21)15-10-12-6-2-3-7-13(12)11-19(15)18(20)22/h2-9,15H,10-11H2,1H3/t15-/m0/s1
• InChIKey: PMQYVKPJMFQFJY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (10aS)-2-(2-methoxyphenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione
• IUPAC传统名: (10aS)-2-(2-methoxyphenyl)-5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

登记号

• PubChem SID: 164249365
• PubChem CID: 7082363

理论计算性质

• Acid pKa: 13.120625
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4737368
• LogD (pH = 7.4): 2.473736
• Log P: 2.4737368
• 摩尔折射率: 84.7478 cm^3
• 极化性: 32.58893 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds