N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 616759
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)nc(oc1)COc1cc2c(nccc2)cc1
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H21N3O5/c1-2-23(17-10-26-11-18(17)24)20(25)16-9-28-19(22-16)12-27-14-5-6-15-13(8-14)4-3-7-21-15/h3-9,17-18,24H,2,10-12H2,1H3/t17-,18-/m0/s1
• InChIKey: ZLFQRLNRPWQGOO-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.72576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9122508
• LogD (pH = 7.4): 0.96364194
• Log P: 0.96434253
• 摩尔折射率: 99.0471 cm^3
• 极化性: 39.528122 Å^3
• 极化表面积: 97.92 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: 7
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.71
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6