N-[4-(2-ethyl-1-benzofuran-3-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]acetamide

• ChemBase编号: 679800
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(oc2c1cccc2)CC)C1c2c(NC(=O)C1)cc(c(c2)NC(=O)C)OC
• Canonical SMILES: CCc1oc2c(c1C1CC(=O)Nc3c1cc(NC(=O)C)c(c3)OC)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-4-18-22(13-7-5-6-8-19(13)28-18)15-10-21(26)24-16-11-20(27-3)17(9-14(15)16)23-12(2)25/h5-9,11,15H,4,10H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: ADIFSWRTRBIIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-ethyl-1-benzofuran-3-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]acetamide
• IUPAC传统名: N-[4-(2-ethyl-1-benzofuran-3-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]acetamide
• 别名: N-[4-(2-ethyl-1-benzofuran-3-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.594359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.898688
• LogD (pH = 7.4): 2.8986855
• Log P: 2.898688
• 摩尔折射率: 108.6705 cm^3
• 极化性: 41.28497 Å^3
• 极化表面积: 80.57 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: 2.94
• LOG S: -4.47
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 4