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

• ChemBase编号: 404723
• 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)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)Cc1cscc1
• InChI: InChI=1S/C20H17N3O3S/c1-23(11-14-7-9-27-13-14)20(24)17-10-16(26-22-17)12-25-18-6-2-4-15-5-3-8-21-19(15)18/h2-10,13H,11-12H2,1H3
• InChIKey: YIWZFPXOQUYULW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.170075
• LogD (pH = 7.4): 3.170995
• Log P: 3.1710067
• 摩尔折射率: 102.5928 cm^3
• 极化性: 39.807255 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.89
• LOG S: -4.38
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6