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

• ChemBase编号: 412612
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C17H17N3O3S/c1-24-9-8-19-17(21)13-10-23-15(20-13)11-22-14-6-2-4-12-5-3-7-18-16(12)14/h2-7,10H,8-9,11H2,1H3,(H,19,21)
• InChIKey: JMKNOBHYKFKAIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.207284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9643712
• LogD (pH = 7.4): 1.9652784
• Log P: 1.965296
• 摩尔折射率: 91.8205 cm^3
• 极化性: 36.460693 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.55
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6