1-(2H-1,3-benzodioxol-5-yl)-N-[(3,4-dichlorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 211098
• 分子式: C26H17Cl2N3O3
• 平均质量: 490.33748
• 单一同位素质量: 489.06469678
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C26H17Cl2N3O3/c27-18-7-5-14(9-19(18)28)12-29-26(32)21-11-17-16-3-1-2-4-20(16)30-25(17)24(31-21)15-6-8-22-23(10-15)34-13-33-22/h1-11,30H,12-13H2,(H,29,32)
• InChIKey: VRLKNVUFHCCTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-[(3,4-dichlorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-[(3,4-dichlorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164267008
• PubChem CID: 6217019

理论计算性质

• Acid pKa: 12.373919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.9222465
• LogD (pH = 7.4): 5.9222474
• Log P: 5.9222517
• 摩尔折射率: 129.6717 cm^3
• 极化性: 53.592342 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds