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

• ChemBase编号: 610901
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NC(c1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)C(NC(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H18N4O3S/c1-12-11-28-20(22-12)13(2)23-19(25)17-9-27-18(24-17)10-26-15-5-6-16-14(8-15)4-3-7-21-16/h3-9,11,13H,10H2,1-2H3,(H,23,25)
• InChIKey: BJZGPFLMEDOCIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2772741
• LogD (pH = 7.4): 2.3287835
• Log P: 2.3294935
• 摩尔折射率: 102.928 cm^3
• 极化性: 40.694923 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.37
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6