N-{2-methoxy-4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}butanamide

• ChemBase ID: 501006
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: C(=O)(Nc1cc(c(NC(=O)CCC)cc1)OC)C(SCC=C)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)C(SCC=C)C
• InChI: InChI=1S/C17H24N2O3S/c1-5-7-16(20)19-14-9-8-13(11-15(14)22-4)18-17(21)12(3)23-10-6-2/h6,8-9,11-12H,2,5,7,10H2,1,3-4H3,(H,18,21)(H,19,20)
• InChIKey: XRPYEVBQMPMGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methoxy-4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}butanamide
• IUPAC Traditional name: N-{2-methoxy-4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}butanamide
• Synonyms: N-(4-{[2-(allylthio)propanoyl]amino}-2-methoxyphenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.500088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2459104
• LogD (pH = 7.4): 3.2459073
• Log P: 3.2459106
• Molar Refractivity: 97.6611 cm^3
• Polarizability: 36.481586 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.54
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9