(10aS)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase编号: 206977
• 分子式: C19H16N2O4
• 平均质量: 336.34134
• 单一同位素质量: 336.111007
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1N2Cc3ccccc3C[C@H]2C(=O)N1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16N2O4/c22-18-15-9-12-3-1-2-4-13(12)11-20(15)19(23)21(18)14-5-6-16-17(10-14)25-8-7-24-16/h1-6,10,15H,7-9,11H2/t15-/m0/s1
• InChIKey: WCYIKAODKAOKPE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (10aS)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione
• IUPAC传统名: (10aS)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

登记号

• PubChem SID: 164262887
• PubChem CID: 6572470

理论计算性质

• Acid pKa: 13.131546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1445405
• LogD (pH = 7.4): 2.1445398
• Log P: 2.1445405
• 摩尔折射率: 89.242 cm^3
• 极化性: 34.39833 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1
• 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