N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 758898
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)N[C@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@@H](NC(=O)c1ccc2n(c1)cc(n2)C)C
• InChI: InChI=1S/C18H19N3O2/c1-12-10-21-11-15(7-8-17(21)19-12)18(22)20-13(2)14-5-4-6-16(9-14)23-3/h4-11,13H,1-3H3,(H,20,22)/t13-/m0/s1
• InChIKey: RRLAQYZMJZLEEM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.336707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2935752
• LogD (pH = 7.4): 1.9276725
• Log P: 1.9486128
• 摩尔折射率: 89.9976 cm^3
• 极化性: 33.675785 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.85
• LOG S: -3.89
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4