1-(2H-1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 211434
• 分子式: C26H17ClFN3O3
• 平均质量: 473.8828832
• 单一同位素质量: 473.09424732
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C26H17ClFN3O3/c27-18-5-3-6-19(28)17(18)12-29-26(32)21-11-16-15-4-1-2-7-20(15)30-25(16)24(31-21)14-8-9-22-23(10-14)34-13-33-22/h1-11,30H,12-13H2,(H,29,32)
• InChIKey: HKOABGDGKBZCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164267344
• PubChem CID: 6217165

理论计算性质

• Acid pKa: 12.346043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.4609036
• LogD (pH = 7.4): 5.4609046
• Log P: 5.460909
• 摩尔折射率: 125.0833 cm^3
• 极化性: 51.348614 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