N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-3-methylthiophene-2-carboxamide

• ChemBase ID: 722129
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: c1(C(=O)NCCC2OCCN(Cc3occc3)C2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H22N2O3S/c1-13-5-10-23-16(13)17(20)18-6-4-15-12-19(7-9-22-15)11-14-3-2-8-21-14/h2-3,5,8,10,15H,4,6-7,9,11-12H2,1H3,(H,18,20)
• InChIKey: FBXMMZUPGRFPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.798797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0828457
• LogD (pH = 7.4): 2.1197174
• Log P: 2.1784556
• Molar Refractivity: 90.5969 cm^3
• Polarizability: 34.45805 Å^3
• Polar Surface Area: 54.71 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.09
• Polar Surface Area: 54.71 Å^2