{[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}(propan-2-yl)amine

• ChemBase ID: 520631
• Molecular Formular: C18H20N2OS
• Molecular Mass: 312.4292
• Monoisotopic Mass: 312.12963427
• SMILES: n1c(c(cc2c1cc(cc2)OC)CNC(C)C)c1cscc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNC(C)C)c1cscc1
• InChI: InChI=1S/C18H20N2OS/c1-12(2)19-10-15-8-13-4-5-16(21-3)9-17(13)20-18(15)14-6-7-22-11-14/h4-9,11-12,19H,10H2,1-3H3
• InChIKey: YCVIUBQQPVOFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}(propan-2-yl)amine
• IUPAC Traditional name: isopropyl({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• Synonyms: N-{[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8985648
• LogD (pH = 7.4): 1.5913892
• Log P: 4.118479
• Molar Refractivity: 90.7279 cm^3
• Polarizability: 38.0443 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -3.6
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3