N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 419950
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CN(CCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)CC1CCCO1)C
• InChI: InChI=1S/C17H25N5O3S/c1-21(2)7-8-22(10-13-4-3-9-24-13)16(23)15-6-5-14(25-15)11-26-17-18-12-19-20-17/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: ZQRNSDDXWSFPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.310091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4675136
• LogD (pH = 7.4): -0.725837
• Log P: -0.055387933
• Molar Refractivity: 103.691 cm^3
• Polarizability: 38.597458 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -2.43
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 9