2-(5-methoxyfuran-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 424292
• 分子式: C24H19F3N2O3
• 平均质量: 440.4144696
• 单一同位素质量: 440.13477714
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C24H19F3N2O3/c1-31-20-10-9-19(32-20)23(30)29-12-11-17-16-7-2-3-8-18(16)28-21(17)22(29)14-5-4-6-15(13-14)24(25,26)27/h2-10,13,22,28H,11-12H2,1H3
• InChIKey: CMRBUABIGWQOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxyfuran-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-(5-methoxyfuran-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(5-methoxy-2-furoyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180007
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.708318
• LogD (pH = 7.4): 4.708318
• Log P: 4.708318
• 摩尔折射率: 112.1799 cm^3
• 极化性: 42.71662 Å^3
• 极化表面积: 58.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.74
• 极化表面积: 58.47 Å^2
• 可自由旋转的化学键: 2