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

• ChemBase编号: 505927
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)COc1cccc2c1ccnc2)Cc1ccccn1
• InChI: InChI=1S/C22H20N4O3/c1-15(11-17-6-2-3-9-24-17)25-22(27)19-13-29-21(26-19)14-28-20-7-4-5-16-12-23-10-8-18(16)20/h2-10,12-13,15H,11,14H2,1H3,(H,25,27)
• InChIKey: NRVWLFIKMNNGQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.335446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9440098
• LogD (pH = 7.4): 2.0278013
• Log P: 2.0289369
• 摩尔折射率: 106.1183 cm^3
• 极化性: 42.084286 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.64
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7