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

• ChemBase编号: 865055
• 分子式: C24H23F3N2O2
• 平均质量: 428.4468296
• 单一同位素质量: 428.17116265
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)C1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)C1CCOCC1
• InChI: InChI=1S/C24H23F3N2O2/c25-24(26,27)17-5-3-4-16(14-17)22-21-19(18-6-1-2-7-20(18)28-21)8-11-29(22)23(30)15-9-12-31-13-10-15/h1-7,14-15,22,28H,8-13H2
• InChIKey: NINXYBPEMKLHSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1803055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2832828
• LogD (pH = 7.4): 4.283283
• Log P: 4.283283
• 摩尔折射率: 112.1527 cm^3
• 极化性: 43.068825 Å^3
• 极化表面积: 45.33 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: 2.7
• LOG S: -6.3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2