2-[2-(2,3-difluorobenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine

• ChemBase编号: 327786
• 分子式: C24H19F2N3O
• 平均质量: 403.4239664
• 单一同位素质量: 403.14961868
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1nc(ccc1)C)C(=O)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C24H19F2N3O/c1-14-6-4-11-20(27-14)23-22-16(15-7-2-3-10-19(15)28-22)12-13-29(23)24(30)17-8-5-9-18(25)21(17)26/h2-11,23,28H,12-13H2,1H3
• InChIKey: HFFPYMAOLPUHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-difluorobenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[2-(2,3-difluorobenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• 别名: 2-(2,3-difluorobenzoyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.243218
• LogD (pH = 7.4): 4.2709994
• Log P: 4.271366
• 摩尔折射率: 110.5191 cm^3
• 极化性: 42.502583 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -7.18
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2