N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 665704
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C20H18N4O3S/c1-12(16-11-28-13(2)23-16)22-20(25)15-9-27-18(24-15)10-26-17-7-3-5-14-6-4-8-21-19(14)17/h3-9,11-12H,10H2,1-2H3,(H,22,25)
• InChIKey: NBIIGGQICYRVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.150703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.327713
• LogD (pH = 7.4): 2.3294644
• Log P: 2.3294935
• 摩尔折射率: 102.928 cm^3
• 极化性: 40.700817 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: -5.22
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6