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

• ChemBase编号: 705155
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCCc1ccccc1
• InChI: InChI=1S/C23H21N3O3/c27-23(25-12-5-8-17-6-2-1-3-7-17)21-14-19(29-26-21)16-28-22-10-4-9-18-15-24-13-11-20(18)22/h1-4,6-7,9-11,13-15H,5,8,12,16H2,(H,25,27)
• InChIKey: USXAZKSQROAVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4723256
• LogD (pH = 7.4): 3.5137014
• Log P: 3.5142682
• 摩尔折射率: 110.3183 cm^3
• 极化性: 42.991962 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.15
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8