5-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]furan-3-carboxamide

• ChemBase ID: 824845
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(C(=O)NCc2nc(sc2)c2ccccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c24-19(16-10-18(26-13-16)12-23-6-8-25-9-7-23)21-11-17-14-27-20(22-17)15-4-2-1-3-5-15/h1-5,10,13-14H,6-9,11-12H2,(H,21,24)
• InChIKey: YUXMQFLPPHBACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]furan-3-carboxamide
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]furan-3-carboxamide
• Synonyms: 5-(4-morpholinylmethyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9891809
• LogD (pH = 7.4): 2.3140073
• Log P: 2.320213
• Molar Refractivity: 114.4416 cm^3
• Polarizability: 40.21866 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.95
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6