N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}furan-2-carboxamide

• ChemBase ID: 644129
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: C(=O)(c1occc1)NCC(Oc1cc(CN2CCSCC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCSCC1)CNC(=O)c1ccco1
• InChI: InChI=1S/C19H24N2O3S/c1-15(13-20-19(22)18-6-3-9-23-18)24-17-5-2-4-16(12-17)14-21-7-10-25-11-8-21/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H,20,22)
• InChIKey: LAWCIBDYPDCTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}furan-2-carboxamide
• IUPAC Traditional name: N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}furan-2-carboxamide
• Synonyms: N-{2-[3-(4-thiomorpholinylmethyl)phenoxy]propyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16946852
• LogD (pH = 7.4): 1.9058536
• Log P: 2.470989
• Molar Refractivity: 101.2978 cm^3
• Polarizability: 38.893917 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.8
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7