2-(1-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}-N-methylformamido)-N-methylacetamide

• ChemBase编号: 670655
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H18N4O4/c1-19-17(23)10-22(2)18(24)15-8-13(26-21-15)11-25-16-5-3-4-12-9-20-7-6-14(12)16/h3-9H,10-11H2,1-2H3,(H,19,23)
• InChIKey: QVKCLVFZHSYEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}-N-methylformamido)-N-methylacetamide
• IUPAC传统名: 2-(1-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}-N-methylformamido)-N-methylacetamide
• 别名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.318473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13301554
• LogD (pH = 7.4): 0.17439751
• Log P: 0.17495804
• 摩尔折射率: 94.0499 cm^3
• 极化性: 36.46969 Å^3
• 极化表面积: 97.56 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: -1.52
• LOG S: -1.8
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6