3-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-(3-fluorophenyl)propanamide

• ChemBase ID: 531331
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: C(=O)(Nc1cc(F)ccc1)CCNCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(Nc1cccc(c1)F)CCNCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H21FN2O2/c20-16-4-1-5-17(12-16)22-19(23)8-9-21-13-14-6-7-18-15(11-14)3-2-10-24-18/h1,4-7,11-12,21H,2-3,8-10,13H2,(H,22,23)
• InChIKey: BXQSXRKQOJEQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-(3-fluorophenyl)propanamide
• IUPAC Traditional name: 3-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-(3-fluorophenyl)propanamide
• Synonyms: 3-[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]-N-(3-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5938635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09444323
• LogD (pH = 7.4): 1.5366673
• Log P: 3.1503804
• Molar Refractivity: 92.9575 cm^3
• Polarizability: 35.057114 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.67
• LOG S: -4.73
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6