N-methyl-N-{[5-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)furan-2-yl]methyl}methanesulfonamide

• ChemBase ID: 409253
• Molecular Formular: C17H24N2O3S2
• Molecular Mass: 368.51406
• Monoisotopic Mass: 368.12283464
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1sc(cc1)C)CC=C)C)C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N2O3S2/c1-5-10-19(13-17-9-6-14(2)23-17)12-16-8-7-15(22-16)11-18(3)24(4,20)21/h5-9H,1,10-13H2,2-4H3
• InChIKey: FBNHUCLGJROTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)furan-2-yl]methyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{[5-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)furan-2-yl]methyl}methanesulfonamide
• Synonyms: N-{[5-({allyl[(5-methyl-2-thienyl)methyl]amino}methyl)-2-furyl]methyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38297945
• LogD (pH = 7.4): 2.0907724
• Log P: 2.5726855
• Molar Refractivity: 99.0055 cm^3
• Polarizability: 38.5393 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -3.08
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8