N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase ID: 506629
• Molecular Formular: C16H20ClN3O4S
• Molecular Mass: 385.8657
• Monoisotopic Mass: 385.08630482
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O4S/c1-11-15(12(2)24-20-11)7-8-16(21)18-9-10-19-25(22,23)14-5-3-13(17)4-6-14/h3-6,19H,7-10H2,1-2H3,(H,18,21)
• InChIKey: LUOKSVXMBFRWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC Traditional name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• Synonyms: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-3-(3,5-dimethylisoxazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.403163
• LogD (pH = 7.4): 1.4009774
• Log P: 1.4032454
• Molar Refractivity: 95.8171 cm^3
• Polarizability: 37.11947 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: 1.61
• LOG S: -3.39
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7