2-(furan-3-carbonyl)-1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 425523
• 分子式: C23H17F3N2O2
• 平均质量: 410.3884896
• 单一同位素质量: 410.12421245
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)c1cocc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)c1cocc1
• InChI: InChI=1S/C23H17F3N2O2/c24-23(25,26)16-5-3-4-14(12-16)21-20-18(17-6-1-2-7-19(17)27-20)8-10-28(21)22(29)15-9-11-30-13-15/h1-7,9,11-13,21,27H,8,10H2
• InChIKey: GCZZTMRIWKMYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-3-carbonyl)-1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-(furan-3-carbonyl)-1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(3-furoyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180035
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.856697
• LogD (pH = 7.4): 4.856697
• Log P: 4.856697
• 摩尔折射率: 106.5859 cm^3
• 极化性: 40.162754 Å^3
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.52
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 2