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

• ChemBase ID: 629481
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)propan-1-ol
• IUPAC Traditional name: 3-({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)propan-1-ol
• Synonyms: 3-({[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.68925065
• LogD (pH = 7.4): 0.3368556
• Log P: 2.4958582
• Molar Refractivity: 92.0219 cm^3
• Polarizability: 38.52326 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.74
• LOG S: -2.69
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 6