methyl 2-hydroxy-5-(6-methoxy-2-oxo-7-propanamido-1,2,3,4-tetrahydroquinolin-4-yl)benzoate

• ChemBase编号: 682982
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1(cc(C2c3c(NC(=O)C2)cc(NC(=O)CC)c(c3)OC)ccc1O)C(=O)OC
• Canonical SMILES: CCC(=O)Nc1cc2NC(=O)CC(c2cc1OC)c1ccc(c(c1)C(=O)OC)O
• InChI: InChI=1S/C21H22N2O6/c1-4-19(25)23-16-10-15-13(8-18(16)28-2)12(9-20(26)22-15)11-5-6-17(24)14(7-11)21(27)29-3/h5-8,10,12,24H,4,9H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: HDLGAOSNYALBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-(6-methoxy-2-oxo-7-propanamido-1,2,3,4-tetrahydroquinolin-4-yl)benzoate
• IUPAC传统名: methyl 2-hydroxy-5-(6-methoxy-2-oxo-7-propanamido-3,4-dihydro-1H-quinolin-4-yl)benzoate
• 别名: methyl 2-hydroxy-5-[6-methoxy-2-oxo-7-(propionylamino)-1,2,3,4-tetrahydroquinolin-4-yl]benzoate

理论计算性质

JChem

• Acid pKa: 9.6835985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0679002
• LogD (pH = 7.4): 3.0656917
• Log P: 3.0679286
• 摩尔折射率: 108.7888 cm^3
• 极化性: 40.23113 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.34
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 6