3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide

• ChemBase ID: 494269
• Molecular Formular: C28H29N5O5S
• Molecular Mass: 547.62536
• Monoisotopic Mass: 547.18894005
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1cc2c(OCCO2)cc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)Nc1ccccc1)NCCCn1ccnc1
• InChI: InChI=1S/C28H29N5O5S/c34-28(30-9-4-11-33-12-10-29-20-33)22-16-24(31-19-21-7-8-26-27(15-21)38-14-13-37-26)18-25(17-22)39(35,36)32-23-5-2-1-3-6-23/h1-3,5-8,10,12,15-18,20,31-32H,4,9,11,13-14,19H2,(H,30,34)
• InChIKey: LBBOBYCLJNIDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• IUPAC Traditional name: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[3-(imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• Synonyms: 3-(anilinosulfonyl)-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7319384
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6770372
• LogD (pH = 7.4): 1.9856664
• Log P: 1.9956722
• Molar Refractivity: 149.435 cm^3
• Polarizability: 56.861122 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.1
• LOG S: -6.48
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 10