N-(2,3-dihydroxypropyl)-7-fluoro-N,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 760237
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1[nH]c2c(c1C)cccc2F)C)O
• InChI: InChI=1S/C14H17FN2O3/c1-8-10-4-3-5-11(15)13(10)16-12(8)14(20)17(2)6-9(19)7-18/h3-5,9,16,18-19H,6-7H2,1-2H3
• InChIKey: HZVRVDNRLNOBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-7-fluoro-N,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-7-fluoro-N,3-dimethyl-1H-indole-2-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-7-fluoro-N,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.831903
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6256875
• LogD (pH = 7.4): 0.6256736
• Log P: 0.6256877
• 摩尔折射率: 73.4062 cm^3
• 极化性: 28.43232 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.75
• LOG S: -1.91
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 4