N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 346686
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: n1c(noc1CCC(=O)N[C@@H]1C(=O)Nc2c(C1)cccc2)c1ccccc1
• Canonical SMILES: O=C(N[C@H]1Cc2ccccc2NC1=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c25-17(21-16-12-14-8-4-5-9-15(14)22-20(16)26)10-11-18-23-19(24-27-18)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,25)(H,22,26)/t16-/m0/s1
• InChIKey: HMALAMUWVBEKBY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(3S)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.103774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8168247
• LogD (pH = 7.4): 2.8168168
• Log P: 2.8168247
• 摩尔折射率: 111.5549 cm^3
• 极化性: 38.03993 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.11
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5