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

• ChemBase ID: 484806
• Molecular Formular: C24H26ClN3O4S
• Molecular Mass: 487.99894
• Monoisotopic Mass: 487.13325501
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2(CC2)c2ccc(cc2)Cl)ccc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C24H26ClN3O4S/c1-15(2)33(30,31)28-20-6-4-5-17(13-20)22-27-21(16(3)32-22)14-26-23(29)24(11-12-24)18-7-9-19(25)10-8-18/h4-10,13,15,28H,11-12,14H2,1-3H3,(H,26,29)
• InChIKey: UDPZNQDAPVMVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.690087
• LogD (pH = 7.4): 3.6882155
• Log P: 3.6901155
• Molar Refractivity: 137.3119 cm^3
• Polarizability: 50.342163 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.54
• LOG S: -6.32
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6