[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine

• ChemBase ID: 688767
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H18N6O2S/c1-20(8-12-17-14(19-23-12)10-3-4-10)7-11-5-6-13(22-11)24-15-18-16-9-21(15)2/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: LOLLQXYXJCLLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC Traditional name: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• Synonyms: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3670298
• LogD (pH = 7.4): 1.837389
• Log P: 1.8483471
• Molar Refractivity: 93.0493 cm^3
• Polarizability: 34.103767 Å^3
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.24
• LOG S: -1.78
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 7