N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 488033
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H20N4O4/c1-2-24-10-14(8-19(24)25)22-20(26)16-11-28-18(23-16)12-27-17-5-3-4-13-9-21-7-6-15(13)17/h3-7,9,11,14H,2,8,10,12H2,1H3,(H,22,26)
• InChIKey: RSNNSPJNVWSDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34588462
• LogD (pH = 7.4): 0.38697118
• Log P: 0.38753217
• 摩尔折射率: 99.916 cm^3
• 极化性: 39.41695 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.9
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6