2-(dimethyl-1,2-oxazol-4-yl)-1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 828597
• 分子式: C24H22FN3O2
• 平均质量: 403.4487832
• 单一同位素质量: 403.16960518
• SMILES: c12C(N(C(=O)Cc3c(onc3C)C)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)Cc1c(C)onc1C
• InChI: InChI=1S/C24H22FN3O2/c1-14-19(15(2)30-27-14)13-22(29)28-12-11-17-16-7-4-6-10-21(16)26-23(17)24(28)18-8-3-5-9-20(18)25/h3-10,24,26H,11-13H2,1-2H3
• InChIKey: DDIJTPITXWMXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6569
• LogD (pH = 7.4): 3.6569467
• Log P: 3.6569474
• 摩尔折射率: 113.5498 cm^3
• 极化性: 43.54795 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.19
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3