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

• ChemBase编号: 826818
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C21H20N4O3S/c1-13(2)21-24-15(12-29-21)10-23-20(26)17-9-16(28-25-17)11-27-18-7-3-5-14-6-4-8-22-19(14)18/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)
• InChIKey: TWJKAAIGSIGKGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.989275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.272207
• LogD (pH = 7.4): 3.273711
• Log P: 3.2737403
• 摩尔折射率: 108.9186 cm^3
• 极化性: 42.542625 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: 3.34
• LOG S: -5.97
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6