4-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 504104
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H20N4O4/c25-14-23-7-2-8-24(10-9-23)20(26)18-11-16(28-22-18)13-27-19-4-1-3-15-12-21-6-5-17(15)19/h1,3-6,11-12,14H,2,7-10,13H2
• InChIKey: AVWFWCPJXRYZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-({5-[(5-isoquinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32357362
• LogD (pH = 7.4): 0.36495575
• Log P: 0.36551622
• 摩尔折射率: 101.9426 cm^3
• 极化性: 39.42114 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: -1.65
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4