2-methoxy-N-[2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase编号: 554240
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)COC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1ccc2c(c1)NC(=O)CC2c1cccnc1
• InChI: InChI=1S/C17H17N3O3/c1-23-10-17(22)19-12-4-5-13-14(11-3-2-6-18-9-11)8-16(21)20-15(13)7-12/h2-7,9,14H,8,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QHLPXIAONISFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[2-oxo-4-(pyridin-3-yl)-3,4-dihydro-1H-quinolin-7-yl]acetamide
• 别名: 2-methoxy-N-(2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydroquinolin-7-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.69948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70232606
• LogD (pH = 7.4): 0.7822094
• Log P: 0.78335834
• 摩尔折射率: 87.989 cm^3
• 极化性: 32.437023 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -1.51
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4