N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 379155
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCCSc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SCCCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H26N2O3S/c1-16-3-5-19(6-4-16)26-12-2-7-21-20(23)17-13-18(25-15-17)14-22-8-10-24-11-9-22/h3-6,13,15H,2,7-12,14H2,1H3,(H,21,23)
• InChIKey: UQKLCLPAYRBUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-{3-[(4-methylphenyl)thio]propyl}-5-(morpholin-4-ylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3990803
• LogD (pH = 7.4): 2.7240355
• Log P: 2.7302463
• Molar Refractivity: 106.8449 cm^3
• Polarizability: 40.65098 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.03
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8