7-methoxy-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 617807
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H20N6O3/c1-27-14-3-2-12-8-13(17(25)21-15(12)9-14)10-23-4-6-24(7-5-23)18(26)16-19-11-20-22-16/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,25)(H,19,20,22)
• InChIKey: ZPUHYHYEGGMWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.230616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24761255
• LogD (pH = 7.4): 0.4717669
• Log P: 0.5595559
• 摩尔折射率: 103.1152 cm^3
• 极化性: 37.098167 Å^3
• 极化表面积: 103.45 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: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 4