4-(2H-1,3-benzodioxol-5-yl)-2-methylquinoline

• ChemBase ID: 825390
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: c1(c2cc3c(OCO3)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13NO2/c1-11-8-14(13-4-2-3-5-15(13)18-11)12-6-7-16-17(9-12)20-10-19-16/h2-9H,10H2,1H3
• InChIKey: SMNBRRIAKYMQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-2-methylquinoline
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-2-methylquinoline
• Synonyms: 4-(1,3-benzodioxol-5-yl)-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.351738
• LogD (pH = 7.4): 3.5298889
• Log P: 3.5327294
• Molar Refractivity: 75.4739 cm^3
• Polarizability: 32.21988 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.05
• LOG S: -4.58
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1