2-methoxy-N-[2-methyl-3-({methyl[2-(methylsulfanyl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 466906
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: C(=O)(Nc1c(c(NC(=O)COC)ccc1)C)N(CCSC)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N(CCSC)C
• InChI: InChI=1S/C15H23N3O3S/c1-11-12(16-14(19)10-21-3)6-5-7-13(11)17-15(20)18(2)8-9-22-4/h5-7H,8-10H2,1-4H3,(H,16,19)(H,17,20)
• InChIKey: NUIMVZXXNDNGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[2-methyl-3-({methyl[2-(methylsulfanyl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[2-methyl-3-({methyl[2-(methylsulfanyl)ethyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: 2-methoxy-N-{2-methyl-3-[({methyl[2-(methylthio)ethyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.783635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6941421
• LogD (pH = 7.4): 1.6941404
• Log P: 1.6941421
• Molar Refractivity: 92.8746 cm^3
• Polarizability: 34.128506 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -2.9
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7