1-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 783859
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCc1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1CC(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)8-13-9-14(25-21-13)11-20-19(24)16-10-18(23)22(3)17-7-5-4-6-15(16)17/h4-7,9,12,16H,8,10-11H2,1-3H3,(H,20,24)
• InChIKey: ZPJGMRGIICDANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-3,4-dihydroquinoline-4-carboxamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.239463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5926734
• LogD (pH = 7.4): 1.5926757
• Log P: 1.5926763
• 摩尔折射率: 94.5607 cm^3
• 极化性: 35.926804 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.07
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5