4,4,4-trifluoro-1-[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butan-1-one

• ChemBase编号: 316542
• 分子式: C24H25F3N2O2
• 平均质量: 430.4627096
• 单一同位素质量: 430.18681271
• SMILES: c12C(N(C(=O)CCC(F)(F)F)CCc1c1c([nH]2)cccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C24H25F3N2O2/c1-14-15(2)20(31-3)9-8-16(14)23-22-18(17-6-4-5-7-19(17)28-22)11-13-29(23)21(30)10-12-24(25,26)27/h4-9,23,28H,10-13H2,1-3H3
• InChIKey: ZKZGDTURRKYVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[1-(4-methoxy-2,3-dimethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butan-1-one
• 别名: 1-(4-methoxy-2,3-dimethylphenyl)-2-(4,4,4-trifluorobutanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.188866
• LogD (pH = 7.4): 5.188866
• Log P: 5.188866
• 摩尔折射率: 113.9851 cm^3
• 极化性: 43.638206 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.93
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3