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

• ChemBase编号: 753205
• 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)C)CC)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H22N4O4/c1-3-17-21(27)24(2)9-10-25(17)20(26)16-12-29-19(23-16)13-28-18-6-4-5-14-11-22-8-7-15(14)18/h4-8,11-12,17H,3,9-10,13H2,1-2H3
• InChIKey: IVESDDISCAWHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.205639
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0072596
• LogD (pH = 7.4): 1.0483508
• Log P: 1.0489072
• 摩尔折射率: 104.7124 cm^3
• 极化性: 41.253532 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