2,2-diethyl-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide

• ChemBase ID: 549762
• Molecular Formular: C26H31N3O5S
• Molecular Mass: 497.60644
• Monoisotopic Mass: 497.19844211
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2C(C2)(CC)CC)ccc1)c1ccc(cc1)OC
• Canonical SMILES: CCC1(CC)CC1C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H31N3O5S/c1-5-26(6-2)15-22(26)24(30)27-16-23-17(3)34-25(28-23)18-8-7-9-19(14-18)29-35(31,32)21-12-10-20(33-4)11-13-21/h7-14,22,29H,5-6,15-16H2,1-4H3,(H,27,30)
• InChIKey: IINZICVIFSAKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethyl-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2-diethyl-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 2,2-diethyl-N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 7.9997606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7503295
• LogD (pH = 7.4): 3.666451
• Log P: 3.7515495
• Molar Refractivity: 143.334 cm^3
• Polarizability: 52.787014 Å^3
• Polar Surface Area: 110.53 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 4.16
• LOG S: -5.92
• Polar Surface Area: 110.53 Å^2