7-fluoro-2-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}quinoline

• ChemBase编号: 658619
• 分子式: C22H18FN3O
• 平均质量: 359.3962232
• 单一同位素质量: 359.14339043
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H18FN3O/c1-13-10-18(16-7-6-14(23)11-20(16)24-13)22(27)26-9-8-17-15-4-2-3-5-19(15)25-21(17)12-26/h2-7,10-11,25H,8-9,12H2,1H3
• InChIKey: CTQJXDKLRDJAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}quinoline
• 别名: 2-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4849708
• LogD (pH = 7.4): 3.4860756
• Log P: 3.4860897
• 摩尔折射率: 102.5452 cm^3
• 极化性: 40.798244 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.48
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1