N-methyl-N-{2-[4-(3-methyl-1-benzofuran-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide

• ChemBase ID: 748716
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c1(c2oc3c(c2C)cccc3)nnn(c1)CCN(S(=O)(=O)C)C
• Canonical SMILES: Cc1c(oc2c1cccc2)c1nnn(c1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H18N4O3S/c1-11-12-6-4-5-7-14(12)22-15(11)13-10-19(17-16-13)9-8-18(2)23(3,20)21/h4-7,10H,8-9H2,1-3H3
• InChIKey: PCTODGKLCKZDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[4-(3-methyl-1-benzofuran-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{2-[4-(3-methyl-1-benzofuran-2-yl)-1,2,3-triazol-1-yl]ethyl}methanesulfonamide
• Synonyms: N-methyl-N-{2-[4-(3-methyl-1-benzofuran-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.386429
• LogD (pH = 7.4): 1.3864293
• Log P: 1.3864293
• Molar Refractivity: 97.7337 cm^3
• Polarizability: 36.040287 Å^3
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.35
• LOG S: -3.65
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4