3-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]methyl}benzene-1-carboximidamide hydrochloride

• ChemBase编号: 266165
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: N1c2c(cc(OCc3cc(C(=N)N)ccc3)cc2)CCC1=O.Cl
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)OCc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C17H17N3O2.ClH/c18-17(19)13-3-1-2-11(8-13)10-22-14-5-6-15-12(9-14)4-7-16(21)20-15;/h1-3,5-6,8-9H,4,7,10H2,(H3,18,19)(H,20,21);1H
• InChIKey: UALPLCSVDBEDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]methyl}benzene-1-carboximidamide hydrochloride
• IUPAC传统名: 3-{[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]methyl}benzenecarboximidamide hydrochloride
• 别名: 3-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]methyl}benzene-1-carboximidamide hydrochloride

登记号

• MDL号: MFCD15209604
• PubChem SID: 164322075
• PubChem CID: 47002610

理论计算性质

• Acid pKa: 14.403685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41142043
• LogD (pH = 7.4): -0.39987722
• Log P: 2.003889
• 摩尔折射率: 96.9342 cm^3
• 极化性: 32.113647 Å^3
• 极化表面积: 88.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 272 - 274°C
• 疏水性(logP): 1.642

产品相关信息

• 纯度: 95%