4-(7-butoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzoic acid

• ChemBase编号: 729786
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c12NC(=O)CC(c1ccc(c2)OCCCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCCOc1ccc2c(c1)NC(=O)CC2c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-2-3-10-25-15-8-9-16-17(12-19(22)21-18(16)11-15)13-4-6-14(7-5-13)20(23)24/h4-9,11,17H,2-3,10,12H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PHDKHNKTYMCBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-butoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzoic acid
• IUPAC传统名: 4-(7-butoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)benzoic acid
• 别名: 4-(7-butoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.066587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3155859
• LogD (pH = 7.4): 0.641611
• Log P: 3.7612526
• 摩尔折射率: 96.4225 cm^3
• 极化性: 36.277775 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 4.26
• LOG S: -5.31
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6