N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 387433
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-19(21-9-11-23-10-4-12-27-20(23)26)16-7-8-18-22-17(14-24(18)13-16)15-5-2-1-3-6-15/h1-3,5-8,13-14H,4,9-12H2,(H,21,25)
• InChIKey: NBEACYSQBQGSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4291142
• LogD (pH = 7.4): 1.6171453
• Log P: 1.6202062
• 摩尔折射率: 101.486 cm^3
• 极化性: 39.289173 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.52
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5