1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 831605
• 分子式: C16H15FN4O2S
• 平均质量: 346.3793032
• 单一同位素质量: 346.08997496
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)CSc1oc(nn1)C
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C16H15FN4O2S/c1-9-19-20-16(23-9)24-8-15(22)21-5-4-14-12(7-21)11-6-10(17)2-3-13(11)18-14/h2-3,6,18H,4-5,7-8H2,1H3
• InChIKey: WVIOLSDFZVKJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 8-fluoro-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

Provided by Chembridge

• LOG S: -3.1
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.62

JChem

• 摩尔折射率: 90.7173 cm^3
• 极化性: 34.4649 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.586333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8944015
• LogD (pH = 7.4): 0.89440155
• Log P: 0.89440155