1-ethyl-4-{2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-methylpiperazin-2-one

• ChemBase编号: 394120
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC)C)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H22N4O4/c1-3-24-9-10-25(14(2)20(24)26)21(27)17-12-29-19(23-17)13-28-18-6-4-5-15-11-22-8-7-16(15)18/h4-8,11-12,14H,3,9-10,13H2,1-2H3
• InChIKey: KILMMNRXWVNCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-methylpiperazin-2-one
• IUPAC传统名: 1-ethyl-4-{2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-methylpiperazin-2-one
• 别名: 1-ethyl-4-({2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.62928
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8415452
• LogD (pH = 7.4): 0.88263637
• Log P: 0.88319266
• 摩尔折射率: 104.937 cm^3
• 极化性: 41.253536 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.81
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5