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

• ChemBase编号: 558947
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(c1nccs1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NC(c1nccs1)C
• InChI: InChI=1S/C19H16N4O3S/c1-12(19-21-7-8-27-19)22-18(24)16-9-14(26-23-16)11-25-17-4-2-3-13-10-20-6-5-15(13)17/h2-10,12H,11H2,1H3,(H,22,24)
• InChIKey: FYLQPWNAZBOQAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.044149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0396502
• LogD (pH = 7.4): 2.0811903
• Log P: 2.0817618
• 摩尔折射率: 99.9916 cm^3
• 极化性: 38.94444 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: 2.01
• LOG S: -4.99
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6