N-{2-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase ID: 832082
• Molecular Formular: C15H20N4O5S
• Molecular Mass: 368.4081
• Monoisotopic Mass: 368.11544076
• SMILES: c1(nnn(c1)CCN(S(=O)(=O)C)C)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1nnn(c1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O5S/c1-18(25(3,20)21)4-5-19-10-12(16-17-19)11-8-14-15(9-13(11)22-2)24-7-6-23-14/h8-10H,4-7H2,1-3H3
• InChIKey: WCOCRJHFHVZTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{2-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl}-N-methylmethanesulfonamide
• Synonyms: N-{2-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.14934386
• LogD (pH = 7.4): 0.14934464
• Log P: 0.14934465
• Molar Refractivity: 101.3945 cm^3
• Polarizability: 36.784576 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.3
• LOG S: -3.45
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5