2-[(isoquinolin-5-yloxy)methyl]-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 425249
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C17H17N3O3S/c1-24-8-7-19-17(21)14-10-23-16(20-14)11-22-15-4-2-3-12-9-18-6-5-13(12)15/h2-6,9-10H,7-8,11H2,1H3,(H,19,21)
• InChIKey: IQAFGYSVDJZBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(5-isoquinolinyloxy)methyl]-N-[2-(methylthio)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.2
• LOG S: -4.4
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 92.1925 cm^3
• 极化性: 36.453568 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
• Acid pKa: 12.207287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5377982
• LogD (pH = 7.4): 1.5788834
• Log P: 1.5794456