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

• ChemBase编号: 582193
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C(c1cccs1)C
• InChI: InChI=1S/C21H19N3O3S/c1-14(20-7-4-10-28-20)24(2)21(25)18-11-16(27-23-18)13-26-19-6-3-5-15-12-22-9-8-17(15)19/h3-12,14H,13H2,1-2H3
• InChIKey: UJLSNNNLLDGUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[1-(2-thienyl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2922282
• LogD (pH = 7.4): 3.3336103
• Log P: 3.3341708
• 摩尔折射率: 107.1677 cm^3
• 极化性: 41.641827 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: 1.41
• LOG S: -3.27
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6