2-methoxy-N-{7-methoxy-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}acetamide

• ChemBase编号: 835607
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)NC(=O)COC)OC)c(nn(c1)CC=C)C
• Canonical SMILES: COCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1cn(nc1C)CC=C
• InChI: InChI=1S/C20H24N4O4/c1-5-6-24-10-15(12(2)23-24)13-8-19(25)21-16-9-18(28-4)17(7-14(13)16)22-20(26)11-27-3/h5,7,9-10,13H,1,6,8,11H2,2-4H3,(H,21,25)(H,22,26)
• InChIKey: ZLVWEAGHROSAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{7-methoxy-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{7-methoxy-4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl}acetamide
• 别名: N-[4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.687541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1331797
• LogD (pH = 7.4): 1.1338099
• Log P: 1.1338395
• 摩尔折射率: 119.2667 cm^3
• 极化性: 39.726646 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7