5,6,7-trimethoxy-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 409779
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(n(ncc1)c1ccccc1)C1c2c(c(c(cc2NC(=O)C1)OC)OC)OC
• Canonical SMILES: COc1c2c(NC(=O)CC2c2ccnn2c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C21H21N3O4/c1-26-17-12-15-19(21(28-3)20(17)27-2)14(11-18(25)23-15)16-9-10-22-24(16)13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,23,25)
• InChIKey: ULNFETVEFOPQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 5,6,7-trimethoxy-4-(2-phenylpyrazol-3-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 5,6,7-trimethoxy-4-(1-phenyl-1H-pyrazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.4881315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3922505
• LogD (pH = 7.4): 2.3922932
• Log P: 2.392294
• 摩尔折射率: 106.5353 cm^3
• 极化性: 40.54392 Å^3
• 极化表面积: 74.61 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: 1
• Log P: 2.04
• LOG S: -4.11
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5