7-chloro-4-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-3-carboxamide

• ChemBase编号: 627956
• 分子式: C19H18ClN3O4
• 平均质量: 387.81692
• 单一同位素质量: 387.09858375
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H18ClN3O4/c1-10-4-13(27-23-10)5-11-8-26-9-17(11)22-19(25)15-7-21-16-6-12(20)2-3-14(16)18(15)24/h2-4,6-7,11,17H,5,8-9H2,1H3,(H,21,24)(H,22,25)/t11-,17+/m1/s1
• InChIKey: GXIUPYDHGXVRSV-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-3-carboxamide
• IUPAC传统名: 7-chloro-4-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-3-carboxamide
• 别名: 7-chloro-4-hydroxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.897908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3744335
• LogD (pH = 7.4): 2.3613307
• Log P: 2.374628
• 摩尔折射率: 99.5276 cm^3
• 极化性: 38.809914 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.05
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 4