N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 782792
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-21-13-17(16-9-4-5-10-18(16)23-21)22(26)24-19-11-6-12-20(19)27-14-15-7-2-1-3-8-15/h1-5,7-10,13,19-20H,6,11-12,14H2,(H,23,25)(H,24,26)/t19-,20-/m1/s1
• InChIKey: PBSWQAJZGWUWMP-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.37032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1523602
• LogD (pH = 7.4): 3.1523604
• Log P: 3.152361
• 摩尔折射率: 105.1358 cm^3
• 极化性: 39.7961 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5