2-[(4-fluorophenyl)methyl]-4-[5-(methoxymethyl)thiophene-2-carbonyl]morpholine

• ChemBase ID: 784435
• Molecular Formular: C18H20FNO3S
• Molecular Mass: 349.4197032
• Monoisotopic Mass: 349.11479273
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(F)cc2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO3S/c1-22-12-16-6-7-17(24-16)18(21)20-8-9-23-15(11-20)10-13-2-4-14(19)5-3-13/h2-7,15H,8-12H2,1H3
• InChIKey: JAUNRLCVRYCEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-4-[5-(methoxymethyl)thiophene-2-carbonyl]morpholine
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-4-[5-(methoxymethyl)thiophene-2-carbonyl]morpholine
• Synonyms: 2-(4-fluorobenzyl)-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1894386
• LogD (pH = 7.4): 3.1894386
• Log P: 3.1894386
• Molar Refractivity: 91.4996 cm^3
• Polarizability: 34.690327 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -4.31
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4