5-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,3-oxazole

• ChemBase编号: 381695
• 分子式: C22H17ClFN3O2
• 平均质量: 409.8406832
• 单一同位素质量: 409.0993327
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(F)cccc1Cl)C(=O)c1c(nco1)C
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ocnc1C)Cl
• InChI: InChI=1S/C22H17ClFN3O2/c1-12-21(29-11-25-12)22(28)27-10-9-14-13-5-2-3-8-17(13)26-19(14)20(27)18-15(23)6-4-7-16(18)24/h2-8,11,20,26H,9-10H2,1H3
• InChIKey: JWAULBXLOLXOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,3-oxazole
• IUPAC传统名: 5-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,3-oxazole
• 别名: 1-(2-chloro-6-fluorophenyl)-2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.176421
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5786123
• LogD (pH = 7.4): 3.5786126
• Log P: 3.5786126
• 摩尔折射率: 108.2984 cm^3
• 极化性: 41.63516 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.9
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2