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

• ChemBase ID: 676454
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: c1(C(=O)NCC(Oc2cc(CN3CCSCC3)ccc2)C)cocc1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCSCC1)CNC(=O)c1cocc1
• InChI: InChI=1S/C19H24N2O3S/c1-15(12-20-19(22)17-5-8-23-14-17)24-18-4-2-3-16(11-18)13-21-6-9-25-10-7-21/h2-5,8,11,14-15H,6-7,9-10,12-13H2,1H3,(H,20,22)
• InChIKey: GXLKYAHPERBSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24946736
• LogD (pH = 7.4): 1.9858525
• Log P: 2.550988
• Molar Refractivity: 101.4203 cm^3
• Polarizability: 38.89046 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: -3.44
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7