N,N-dimethyl-5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}furan-2-carboxamide

• ChemBase ID: 466136
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c1(n(Cc2oc(C(=O)N(C)C)cc2)ccn1)c1c(ccs1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1ccnc1c1sccc1C)C
• InChI: InChI=1S/C16H17N3O2S/c1-11-6-9-22-14(11)15-17-7-8-19(15)10-12-4-5-13(21-12)16(20)18(2)3/h4-9H,10H2,1-3H3
• InChIKey: AFBNADVUGLZVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}furan-2-carboxamide
• Synonyms: N,N-dimethyl-5-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1432147
• LogD (pH = 7.4): 2.3918648
• Log P: 2.3965049
• Molar Refractivity: 96.695 cm^3
• Polarizability: 32.592567 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -2.81
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4