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

• ChemBase ID: 467207
• Molecular Formular: C30H33NO7S
• Molecular Mass: 551.65052
• Monoisotopic Mass: 551.1977734
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(c(c1)OC)OC1Cc2c(C1)cccc2)CC1CCCO1
• InChI: InChI=1S/C30H33NO7S/c1-35-28-16-21(13-14-27(28)38-25-17-22-8-3-4-9-23(22)18-25)19-31(20-24-10-7-15-37-24)39(33,34)29-12-6-5-11-26(29)30(32)36-2/h3-6,8-9,11-14,16,24-25H,7,10,15,17-20H2,1-2H3
• InChIKey: JWLWBUGUYFHEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9706154
• LogD (pH = 7.4): 4.9706154
• Log P: 4.9706154
• Molar Refractivity: 148.1757 cm^3
• Polarizability: 58.073547 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: 5.37
• LOG S: -5.43
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 8