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

• ChemBase编号: 511201
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H18N4O3S/c1-12(18-11-28-13(2)23-18)22-20(25)17-8-15(27-24-17)10-26-19-5-3-4-14-9-21-7-6-16(14)19/h3-9,11-12H,10H2,1-2H3,(H,22,25)
• InChIKey: CYECJBHHHYIPJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.119497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1703336
• LogD (pH = 7.4): 2.2125533
• Log P: 2.213132
• 摩尔折射率: 104.5831 cm^3
• 极化性: 40.698036 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.46
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6