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

• ChemBase编号: 503000
• 分子式: C25H20N4O4
• 平均质量: 440.4507
• 单一同位素质量: 440.14845514
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H20N4O4/c1-29(15-19-12-22(27-32-19)17-6-3-2-4-7-17)25(30)23-13-20(33-28-23)16-31-24-9-5-8-18-14-26-11-10-21(18)24/h2-14H,15-16H2,1H3
• InChIKey: ONALTYRASJBFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2803938
• LogD (pH = 7.4): 3.3217762
• Log P: 3.3223367
• 摩尔折射率: 121.9427 cm^3
• 极化性: 48.07894 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.11
• LOG S: -5.11
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7