3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase ID: 624720
• Molecular Formular: C27H31N3O6S
• Molecular Mass: 525.61654
• Monoisotopic Mass: 525.19335673
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1cc2c(OCCO2)cc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C27H31N3O6S/c1-18(20-6-8-23(34-4)9-7-20)29-27(31)21-14-22(16-24(15-21)37(32,33)30(2)3)28-17-19-5-10-25-26(13-19)36-12-11-35-25/h5-10,13-16,18,28H,11-12,17H2,1-4H3,(H,29,31)/t18-/m1/s1
• InChIKey: BAPOSKXQXMBSCY-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC Traditional name: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• Synonyms: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-[(dimethylamino)sulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22913
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.794617
• LogD (pH = 7.4): 2.7947044
• Log P: 2.7947056
• Molar Refractivity: 143.2428 cm^3
• Polarizability: 54.814335 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.89
• LOG S: -6.39
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 7