N-methyl-N-{[5-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide

• ChemBase ID: 579076
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(CCc1ccncc1)C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)CN(S(=O)(=O)C)C)CCc1ccncc1
• InChI: InChI=1S/C16H23N3O3S/c1-18(11-8-14-6-9-17-10-7-14)12-15-4-5-16(22-15)13-19(2)23(3,20)21/h4-7,9-10H,8,11-13H2,1-3H3
• InChIKey: XCOWGFLQZDJGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{[5-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)furan-2-yl]methyl}methanesulfonamide
• Synonyms: N-methyl-N-[(5-{[methyl(2-pyridin-4-ylethyl)amino]methyl}-2-furyl)methyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7125535
• LogD (pH = 7.4): -0.7938098
• Log P: 0.35368216
• Molar Refractivity: 90.4947 cm^3
• Polarizability: 35.54612 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -0.33
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7