N-(1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 735919
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H20N4O4/c1-13(25)22-15-7-9-24(10-15)20(26)16-11-28-18(23-16)12-27-17-6-2-4-14-5-3-8-21-19(14)17/h2-6,8,11,15H,7,9-10,12H2,1H3,(H,22,25)
• InChIKey: LUMJUBBBOGEWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-yl)acetamide
• 别名: N-[1-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.399049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36574286
• LogD (pH = 7.4): 0.3666559
• Log P: 0.36666757
• 摩尔折射率: 99.5515 cm^3
• 极化性: 39.423862 Å^3
• 极化表面积: 97.56 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: 1
• Log P: -1.82
• LOG S: -1.73
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5