2-[(isoquinolin-5-yloxy)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 453341
• 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)NCCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C22H20N4O3/c1-15-4-2-6-17(25-15)8-11-24-22(27)19-13-29-21(26-19)14-28-20-7-3-5-16-12-23-10-9-18(16)20/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,24,27)
• InChIKey: VOILYWKHDRDSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(5-isoquinolinyloxy)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5131636
• LogD (pH = 7.4): 1.7401807
• Log P: 1.743732
• 摩尔折射率: 106.291 cm^3
• 极化性: 42.0079 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: 2.47
• LOG S: -5.47
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7