methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate

• ChemBase编号: 4800
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: O=C([C@@H]1[C@](C1)(C(=O)OC)Cc1ccc(OCc2cc(nc3c2cccc3)C)cc1)NO
• Canonical SMILES: COC(=O)[C@@]1(Cc2ccc(cc2)OCc2cc(C)nc3c2cccc3)C[C@@H]1C(=O)NO
• InChI: InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1
• InChIKey: HJWMYFBKJRVWJY-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate
• IUPAC传统名: methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate
• 别名: methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate

登记号

• PubChem SID: 99443618; 160968232
• PubChem CID: 24800833

理论计算性质

JChem

• Acid pKa: 8.861029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9837463
• LogD (pH = 7.4): 3.0887117
• Log P: 3.1051784
• 摩尔折射率: 113.4243 cm^3
• 极化性: 45.563698 Å^3
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.81
• LOG S: -5.26
• 溶解度: 2.30e-03 g/l

详细说明

DrugBank - DB07147

Drug information: experimental