5-[(isoquinolin-5-yloxy)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 514523
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C25H30N4O3/c30-24(27-18-25(10-2-3-11-25)29-13-4-1-5-14-29)22-15-20(32-28-22)17-31-23-8-6-7-19-16-26-12-9-21(19)23/h6-9,12,15-16H,1-5,10-11,13-14,17-18H2,(H,27,30)
• InChIKey: LJWYSMLZTNABLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(5-isoquinolinyloxy)methyl]-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.158674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.01505751
• LogD (pH = 7.4): 1.6939914
• Log P: 3.2040465
• 摩尔折射率: 122.8136 cm^3
• 极化性: 48.196686 Å^3
• 极化表面积: 80.49 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: 4.37
• LOG S: -5.36
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7