N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 707756
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(C(=O)NCCC2OCCN(Cc3occc3)C2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C15H19N3O3S/c19-15(14-8-16-11-22-14)17-4-3-13-10-18(5-7-21-13)9-12-2-1-6-20-12/h1-2,6,8,11,13H,3-5,7,9-10H2,(H,17,19)
• InChIKey: RFIWXSDZJKLMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55222964
• LogD (pH = 7.4): 0.48464438
• Log P: 0.543385
• Molar Refractivity: 83.6583 cm^3
• Polarizability: 31.867884 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: -0.38
• LOG S: -2.53
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6