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

• ChemBase编号: 847825
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H17N5O4/c1-12-22-23-17(28-12)9-24(2)19(25)15-10-27-18(21-15)11-26-16-5-3-4-13-8-20-7-6-14(13)16/h3-8,10H,9,11H2,1-2H3
• InChIKey: RYPZLHIENCTSGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12875089
• LogD (pH = 7.4): -0.08765969
• Log P: -0.08710339
• 摩尔折射率: 99.2692 cm^3
• 极化性: 38.06277 Å^3
• 极化表面积: 107.38 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: 8
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.48
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6