2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 188090
• 分子式: C27H23N3O3
• 平均质量: 437.48982
• 单一同位素质量: 437.17394161
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1cc(C2c3[nH]c4c(c3CCN2)cccc4)ccc1OC
• Canonical SMILES: COc1ccc(cc1CN1C(=O)c2c(C1=O)cccc2)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C27H23N3O3/c1-33-23-11-10-16(24-25-19(12-13-28-24)18-6-4-5-9-22(18)29-25)14-17(23)15-30-26(31)20-7-2-3-8-21(20)27(30)32/h2-11,14,24,28-29H,12-13,15H2,1H3
• InChIKey: YKIMNPLHZNTZNA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244000
• PubChem CID: 3637380

理论计算性质

• Acid pKa: 16.279617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.251857
• LogD (pH = 7.4): 2.9751453
• Log P: 3.8851416
• 摩尔折射率: 127.0917 cm^3
• 极化性: 49.117264 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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