1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase编号: 222604
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H23N3O5/c1-30-15-3-4-18-17(11-15)16-6-7-26(13-19(16)25-18)20-12-23(28)27(24(20)29)14-2-5-21-22(10-14)32-9-8-31-21/h2-5,10-11,20,25H,6-9,12-13H2,1H3
• InChIKey: NKHOBZSGIXRIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

登记号

• PubChem SID: 164278514
• PubChem CID: 42649047

理论计算性质

• Acid pKa: 13.781257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7391586
• LogD (pH = 7.4): 2.015385
• Log P: 2.020337
• 摩尔折射率: 116.3275 cm^3
• 极化性: 46.093136 Å^3
• 极化表面积: 84.1 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds