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

• ChemBase编号: 698714
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C23H22N4O3/c1-15-5-4-9-25-20(15)11-16(2)26-23(28)21-12-18(30-27-21)14-29-22-7-3-6-17-13-24-10-8-19(17)22/h3-10,12-13,16H,11,14H2,1-2H3,(H,26,28)
• InChIKey: HZYRFTVNBBXKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.640622
• LogD (pH = 7.4): 2.809366
• Log P: 2.811847
• 摩尔折射率: 112.4426 cm^3
• 极化性: 43.853607 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: 2.75
• LOG S: -5.51
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7