6-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 786385
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H21N3O5/c1-11-5-14(28-23-11)6-12-9-27-10-18(12)22-20(25)16-8-21-17-4-3-13(26-2)7-15(17)19(16)24/h3-5,7-8,12,18H,6,9-10H2,1-2H3,(H,21,24)(H,22,25)/t12-,18+/m1/s1
• InChIKey: IWQBCBVLTNWNTM-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 6-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide
• 别名: 6-methoxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8440804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0132846
• LogD (pH = 7.4): 0.8894309
• Log P: 1.015167
• 摩尔折射率: 103.0626 cm^3
• 极化性: 38.221146 Å^3
• 极化表面积: 102.69 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: 6
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.46
• 极化表面积: 106.45 Å^2
• 可自由旋转的化学键: 5