(10aS)-2-(2,4-dimethoxyphenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase编号: 196853
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H18N2O4/c1-24-14-7-8-15(17(10-14)25-2)21-18(22)16-9-12-5-3-4-6-13(12)11-20(16)19(21)23/h3-8,10,16H,9,11H2,1-2H3/t16-/m0/s1
• InChIKey: DSGLAIBQDIDFRN-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252763
• PubChem CID: 7083839

理论计算性质

• Acid pKa: 13.121946
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3160655
• LogD (pH = 7.4): 2.3160646
• Log P: 2.3160655
• 摩尔折射率: 91.211 cm^3
• 极化性: 35.11939 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 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