N-[4-(morpholin-4-yl)butan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 593794
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: c1(C(=O)NC(CCN2CCOCC2)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CC(NC(=O)c1ccc(o1)CSc1nnc[nH]1)CCN1CCOCC1
• InChI: InChI=1S/C16H23N5O3S/c1-12(4-5-21-6-8-23-9-7-21)19-15(22)14-3-2-13(24-14)10-25-16-17-11-18-20-16/h2-3,11-12H,4-10H2,1H3,(H,19,22)(H,17,18,20)
• InChIKey: DJHGRWPEGKBSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(morpholin-4-yl)butan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[4-(morpholin-4-yl)butan-2-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-(1-methyl-3-morpholin-4-ylpropyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0390854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.551024
• LogD (pH = 7.4): -0.17037016
• Log P: -0.095904835
• Molar Refractivity: 98.8983 cm^3
• Polarizability: 36.766254 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.16
• LOG S: -3.31
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 8