2-[(quinolin-6-yloxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 687267
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCCc1cscn1
• InChI: InChI=1S/C19H16N4O3S/c24-19(21-7-5-14-11-27-12-22-14)17-9-26-18(23-17)10-25-15-3-4-16-13(8-15)2-1-6-20-16/h1-4,6,8-9,11-12H,5,7,10H2,(H,21,24)
• InChIKey: VUKWPBMOXCTMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinolin-6-yloxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(quinolin-6-yloxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(6-quinolinyloxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8222966
• LogD (pH = 7.4): 1.8739674
• Log P: 1.8746774
• 摩尔折射率: 98.6928 cm^3
• 极化性: 38.93928 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.81
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7