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

• ChemBase编号: 464080
• 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)NCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H18N4O3S/c1-12-13(2)28-19(23-12)10-22-20(25)17-8-15(27-24-17)11-26-18-5-3-4-14-9-21-7-6-16(14)18/h3-9H,10-11H2,1-2H3,(H,22,25)
• InChIKey: AHOHINSGFYVHIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.944287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2476854
• LogD (pH = 7.4): 2.2896495
• Log P: 2.2902286
• 摩尔折射率: 105.1455 cm^3
• 极化性: 40.619858 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: 2.65
• LOG S: -5.66
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6