methyl 3-({[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}(oxolan-2-ylmethyl)sulfamoyl)thiophene-2-carboxylate

• ChemBase ID: 493728
• Molecular Formular: C28H31NO7S2
• Molecular Mass: 557.67824
• Monoisotopic Mass: 557.15419434
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N(Cc1ccc(c(c1)OC)OC1Cc2c(C1)cccc2)CC1CCCO1
• InChI: InChI=1S/C28H31NO7S2/c1-33-25-14-19(9-10-24(25)36-23-15-20-6-3-4-7-21(20)16-23)17-29(18-22-8-5-12-35-22)38(31,32)26-11-13-37-27(26)28(30)34-2/h3-4,6-7,9-11,13-14,22-23H,5,8,12,15-18H2,1-2H3
• InChIKey: JLSIPBPXPLSPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}(oxolan-2-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-({[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}(oxolan-2-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• Synonyms: methyl 3-{[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl](tetrahydro-2-furanylmethyl)amino]sulfonyl}-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8834968
• LogD (pH = 7.4): 4.8834968
• Log P: 4.8834968
• Molar Refractivity: 145.0656 cm^3
• Polarizability: 56.812965 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 5.11
• LOG S: -5.37
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 8