N-(dimethyl-1H-1,2,4-triazol-5-yl)-3-{[(furan-3-ylmethyl)(methyl)amino]methyl}benzamide

• ChemBase ID: 702662
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(nc(nn1C)C)NC(=O)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1ccoc1)Cc1cccc(c1)C(=O)Nc1nc(nn1C)C
• InChI: InChI=1S/C18H21N5O2/c1-13-19-18(23(3)21-13)20-17(24)16-6-4-5-14(9-16)10-22(2)11-15-7-8-25-12-15/h4-9,12H,10-11H2,1-3H3,(H,19,20,21,24)
• InChIKey: OZBRWLIAEKNPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1H-1,2,4-triazol-5-yl)-3-{[(furan-3-ylmethyl)(methyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(dimethyl-1,2,4-triazol-3-yl)-3-{[(furan-3-ylmethyl)(methyl)amino]methyl}benzamide
• Synonyms: N-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)-3-{[(3-furylmethyl)(methyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9072051
• LogD (pH = 7.4): 2.486877
• Log P: 2.7705066
• Molar Refractivity: 109.4354 cm^3
• Polarizability: 35.902397 Å^3
• Polar Surface Area: 76.19 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: 1.62
• LOG S: -3.06
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6