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

• ChemBase编号: 583823
• 分子式: C20H17N3O3S
• 平均质量: 379.43228
• 单一同位素质量: 379.09906242
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H17N3O3S/c1-13-7-8-16(27-13)11-22-20(24)17-10-15(26-23-17)12-25-18-6-2-4-14-5-3-9-21-19(14)18/h2-10H,11-12H2,1H3,(H,22,24)
• InChIKey: BRVWNGJXXCMHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.053016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.724699
• LogD (pH = 7.4): 3.7256105
• Log P: 3.7256308
• 摩尔折射率: 102.5365 cm^3
• 极化性: 39.730644 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.08
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6