7-methoxy-3-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 787442
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23N5O3/c1-23-19(26)10-16(12-21-23)25-7-5-24(6-8-25)13-15-9-14-3-4-17(28-2)11-18(14)22-20(15)27/h3-4,9-12H,5-8,13H2,1-2H3,(H,22,27)
• InChIKey: JNIHAITWGUBPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.596564
• LogD (pH = 7.4): 0.08896553
• Log P: 0.5222735
• 摩尔折射率: 110.2148 cm^3
• 极化性: 40.00082 Å^3
• 极化表面积: 77.48 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.14
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 4