[5-fluoro-7-(2-methylquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 510524
• Molecular Formular: C19H17FN2O
• Molecular Mass: 308.3494832
• Monoisotopic Mass: 308.13249139
• SMILES: c1(c2c3c(nc(c2)C)cccc3)c2c(cc(c1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C19H17FN2O/c1-11-6-16(15-4-2-3-5-18(15)22-11)17-9-13(20)7-12-8-14(10-21)23-19(12)17/h2-7,9,14H,8,10,21H2,1H3
• InChIKey: RCELYRKIPNQSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-7-(2-methylquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [5-fluoro-7-(2-methylquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[5-fluoro-7-(2-methylquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17190939
• LogD (pH = 7.4): 1.3162296
• Log P: 3.1971984
• Molar Refractivity: 87.3162 cm^3
• Polarizability: 36.276814 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -3.1
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2