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

• ChemBase编号: 488205
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C(c1nccs1)C
• InChI: InChI=1S/C20H18N4O3S/c1-13(19-22-8-9-28-19)24(2)20(25)16-11-27-18(23-16)12-26-17-5-3-4-14-10-21-7-6-15(14)17/h3-11,13H,12H2,1-2H3
• InChIKey: DCEICMPSJVPGQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9941345
• LogD (pH = 7.4): 2.0353909
• Log P: 2.0359492
• 摩尔折射率: 103.6052 cm^3
• 极化性: 40.776573 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 0.75
• LOG S: -2.72
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6