N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 779787
• 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)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCCc1scnc1C
• InChI: InChI=1S/C20H18N4O3S/c1-13-17(28-12-23-13)7-9-22-20(25)15-10-27-18(24-15)11-26-16-6-2-4-14-5-3-8-21-19(14)16/h2-6,8,10,12H,7,9,11H2,1H3,(H,22,25)
• InChIKey: BKCAOGZJHDTJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.107411
• LogD (pH = 7.4): 2.1086419
• Log P: 2.1086636
• 摩尔折射率: 103.7566 cm^3
• 极化性: 40.700726 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: 2.47
• LOG S: -5.2
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7