N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 491164
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C19H23N3O4/c1-11-6-14(26-22-11)7-13-9-25-10-17(13)21-19(24)15-8-12-4-2-3-5-16(12)20-18(15)23/h6,8,13,17H,2-5,7,9-10H2,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1
• InChIKey: IVLBVGNJEFSFGU-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.962347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18856235
• LogD (pH = 7.4): 0.18846391
• Log P: 0.18856937
• 摩尔折射率: 97.0499 cm^3
• 极化性: 36.195793 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4