N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 347451
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c1(C(=O)N[C@H]([C@@H](c2ccccc2)O)c2ccccc2)cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C22H19N3O2/c26-21(17-9-5-2-6-10-17)20(16-7-3-1-4-8-16)24-22(27)18-11-12-19-23-13-14-25(19)15-18/h1-15,20-21,26H,(H,24,27)/t20-,21+/m0/s1
• InChIKey: OLFQPGOIEBNWOZ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6507845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0818033
• LogD (pH = 7.4): 2.6875188
• Log P: 2.712244
• 摩尔折射率: 104.7694 cm^3
• 极化性: 39.605648 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.68
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5