N-ethyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidine-3-carboxamide

• ChemBase编号: 407052
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H22N4O4/c1-2-22-20(26)15-7-9-25(11-15)21(27)18-12-29-19(24-18)13-28-16-5-6-17-14(10-16)4-3-8-23-17/h3-6,8,10,12,15H,2,7,9,11,13H2,1H3,(H,22,26)
• InChIKey: QNKOPPNQKYKCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.64405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.902502
• LogD (pH = 7.4): 0.95389336
• Log P: 0.9545938
• 摩尔折射率: 104.6857 cm^3
• 极化性: 41.254265 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: -0.96
• LOG S: -2.57
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6