3-({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)propan-1-ol

• ChemBase编号: 629481
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCCCO
• Canonical SMILES: OCCCNCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C18H18N2O3S/c21-4-1-3-19-9-14-6-13-7-16-17(23-11-22-16)8-15(13)20-18(14)12-2-5-24-10-12/h2,5-8,10,19,21H,1,3-4,9,11H2
• InChIKey: ITXLYIURLGIICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)propan-1-ol
• IUPAC传统名: 3-({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)propan-1-ol
• 别名: 3-({[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68925065
• LogD (pH = 7.4): 0.3368556
• Log P: 2.4958582
• 摩尔折射率: 92.0219 cm^3
• 极化性: 38.52326 Å^3
• 极化表面积: 63.61 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: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.69
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 6