N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 458345
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H20N4O4/c1-2-24-10-14(9-19(24)25)22-20(26)17-11-28-18(23-17)12-27-15-5-6-16-13(8-15)4-3-7-21-16/h3-8,11,14H,2,9-10,12H2,1H3,(H,22,26)
• InChIKey: FYIFLLJJKCYIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72129065
• LogD (pH = 7.4): 0.7726774
• Log P: 0.7733825
• 摩尔折射率: 99.544 cm^3
• 极化性: 39.417618 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: -0.14
• LOG S: -3.16
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6