2-(3,4-difluorobenzoyl)-1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 483438
• 分子式: C26H22F2N2O3
• 平均质量: 448.4612864
• 单一同位素质量: 448.15984901
• SMILES: c12C(N(C(=O)c3cc(c(cc3)F)F)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C26H22F2N2O3/c1-32-22-9-5-7-18(25(22)33-2)24-23-17(16-6-3-4-8-21(16)29-23)12-13-30(24)26(31)15-10-11-19(27)20(28)14-15/h3-11,14,24,29H,12-13H2,1-2H3
• InChIKey: ODARDBBKMUCNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorobenzoyl)-1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-(3,4-difluorobenzoyl)-1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(3,4-difluorobenzoyl)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8086643
• LogD (pH = 7.4): 4.8086643
• Log P: 4.8086643
• 摩尔折射率: 121.458 cm^3
• 极化性: 46.680256 Å^3
• 极化表面积: 54.56 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: 4.6
• LOG S: -6.66
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2