N-(2-fluoro-5-methylphenyl)-3-{[(1R)-2-hydroxy-1-phenylethyl]amino}propanamide

• ChemBase ID: 540622
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: c1(NC(=O)CCN[C@H](c2ccccc2)CO)c(ccc(c1)C)F
• Canonical SMILES: OC[C@@H](c1ccccc1)NCCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C18H21FN2O2/c1-13-7-8-15(19)16(11-13)21-18(23)9-10-20-17(12-22)14-5-3-2-4-6-14/h2-8,11,17,20,22H,9-10,12H2,1H3,(H,21,23)/t17-/m0/s1
• InChIKey: STXMMUWIZMTKHH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-methylphenyl)-3-{[(1R)-2-hydroxy-1-phenylethyl]amino}propanamide
• IUPAC Traditional name: N-(2-fluoro-5-methylphenyl)-3-{[(1R)-2-hydroxy-1-phenylethyl]amino}propanamide
• Synonyms: N-(2-fluoro-5-methylphenyl)-3-{[(1R)-2-hydroxy-1-phenylethyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.936479
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.15782373
• LogD (pH = 7.4): 1.4840833
• Log P: 2.706681
• Molar Refractivity: 89.5874 cm^3
• Polarizability: 33.887737 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.3
• LOG S: -3.47
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7