4-{[(5-fluoro-1H-indol-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 376178
• 分子式: C15H12FN3O2
• 平均质量: 285.2730832
• 单一同位素质量: 285.09135486
• SMILES: [n+]1([O-])ccc(C(=O)NCc2[nH]c3c(c2)cc(cc3)F)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H12FN3O2/c16-12-1-2-14-11(7-12)8-13(18-14)9-17-15(20)10-3-5-19(21)6-4-10/h1-8,18H,9H2,(H,17,20)
• InChIKey: GWGBESIVRHEEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-fluoro-1H-indol-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[(5-fluoro-1H-indol-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.242938
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.45566675
• LogD (pH = 7.4): 0.4556709
• Log P: 0.45567098
• 摩尔折射率: 76.9815 cm^3
• 极化性: 29.024242 Å^3
• 极化表面积: 71.83 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: 2
• Log P: 1.03
• LOG S: -4.57
• 极化表面积: 71.83 Å^2
• 可自由旋转的化学键: 3