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

• ChemBase编号: 447791
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCCC1CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCCC1CCCC1
• InChI: InChI=1S/C22H25N3O3/c26-22(24-11-4-7-16-5-1-2-6-16)20-13-18(28-25-20)15-27-21-9-3-8-17-14-23-12-10-19(17)21/h3,8-10,12-14,16H,1-2,4-7,11,15H2,(H,24,26)
• InChIKey: BPLLFAUVFPFKEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4955208
• LogD (pH = 7.4): 3.5368965
• Log P: 3.5374634
• 摩尔折射率: 106.7727 cm^3
• 极化性: 41.87297 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: 4.54
• LOG S: -6.12
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8