3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 617256
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1Cc1cc2c([nH]c1=O)cc(c(c2OC)OC)OC
• InChI: InChI=1S/C18H22N2O5/c1-23-15-8-14-13(16(24-2)17(15)25-3)7-11(18(22)19-14)9-20-6-4-5-12(20)10-21/h4-5,7-8,12,21H,6,9-10H2,1-3H3,(H,19,22)
• InChIKey: FQQGYOUPKLDZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-5,6,7-trimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.357972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2097961
• LogD (pH = 7.4): 0.37823838
• Log P: 0.6730102
• 摩尔折射率: 96.8395 cm^3
• 极化性: 35.96054 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.62
• 极化表面积: 84.02 Å^2
• 可自由旋转的化学键: 6