3-fluoro-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 678138
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C18H18FN3O3/c1-10-4-3-5-14-21-15(17(19)22(10)14)18(25)20-11(2)16(24)12-6-8-13(23)9-7-12/h3-9,11,16,23-24H,1-2H3,(H,20,25)/t11-,16-/m1/s1
• InChIKey: CCLPUDJGUOKISS-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.46869
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6577634
• LogD (pH = 7.4): 1.6542224
• Log P: 1.6578914
• 摩尔折射率: 91.8349 cm^3
• 极化性: 33.951225 Å^3
• 极化表面积: 86.86 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: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -2.42
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4