3-(3-hydroxy-3-methylbutyl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]benzamide

• ChemBase编号: 715740
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1C(=O)[C@@H](NC(=O)c2cc(CCC(O)(C)C)ccc2)Cc2c1cccc2
• Canonical SMILES: O=C1Nc2ccccc2C[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H24N2O3/c1-21(2,26)11-10-14-6-5-8-16(12-14)19(24)23-18-13-15-7-3-4-9-17(15)22-20(18)25/h3-9,12,18,26H,10-11,13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
• InChIKey: CIRRCODDFFKLON-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.026536
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.874724
• LogD (pH = 7.4): 2.874723
• Log P: 2.874724
• 摩尔折射率: 102.6788 cm^3
• 极化性: 38.492943 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.53
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5