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

• ChemBase编号: 492885
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)CCN1CCCCC1
• InChI: InChI=1S/C22H26N4O3/c1-25(12-13-26-10-3-2-4-11-26)22(27)20-14-18(29-24-20)16-28-21-7-5-6-17-15-23-9-8-19(17)21/h5-9,14-15H,2-4,10-13,16H2,1H3
• InChIKey: ZUKCMNPFYWIYLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40890512
• LogD (pH = 7.4): 1.4014872
• Log P: 2.149252
• 摩尔折射率: 111.4075 cm^3
• 极化性: 43.399918 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 2.69
• LOG S: -2.85
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7