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

• ChemBase编号: 357799
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1noc(c1)COc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1sc(c(n1)C(NC(=O)c1noc(c1)COc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C21H20N4O3S/c1-12(20-13(2)29-14(3)24-20)23-21(26)18-9-16(28-25-18)11-27-19-6-4-5-15-10-22-8-7-17(15)19/h4-10,12H,11H2,1-3H3,(H,23,26)
• InChIKey: PBYASJNNTIDGAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.136684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8137343
• LogD (pH = 7.4): 2.8583834
• Log P: 2.8589928
• 摩尔折射率: 109.6394 cm^3
• 极化性: 42.45627 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: 2.96
• LOG S: -5.96
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6