2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

• ChemBase编号: 587035
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C(=O)C(=O)Nc1noc(c1)C)C2
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C17H15FN4O3/c1-9-6-15(21-25-9)20-16(23)17(24)22-5-4-14-12(8-22)11-7-10(18)2-3-13(11)19-14/h2-3,6-7,19H,4-5,8H2,1H3,(H,20,21,23)
• InChIKey: MAUYWYUXYMGVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• IUPAC传统名: 2-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• 别名: 2-(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.257958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6666418
• LogD (pH = 7.4): 1.6660774
• Log P: 1.6666493
• 摩尔折射率: 90.4497 cm^3
• 极化性: 33.47741 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.08
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 2