2-methoxy-5-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)carbamoyl)amino]benzamide

• ChemBase ID: 674782
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c1(C(=O)N)cc(NC(=O)N(Cc2ccc(SC)cc2)CCC)ccc1OC
• Canonical SMILES: CCCN(C(=O)Nc1ccc(c(c1)C(=O)N)OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H25N3O3S/c1-4-11-23(13-14-5-8-16(27-3)9-6-14)20(25)22-15-7-10-18(26-2)17(12-15)19(21)24/h5-10,12H,4,11,13H2,1-3H3,(H2,21,24)(H,22,25)
• InChIKey: SZBKNZAFULCNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)carbamoyl)amino]benzamide
• IUPAC Traditional name: 2-methoxy-5-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)carbamoyl)amino]benzamide
• Synonyms: 2-methoxy-5-({[[4-(methylthio)benzyl](propyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.163841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2497523
• LogD (pH = 7.4): 3.2497525
• Log P: 3.2497525
• Molar Refractivity: 111.5768 cm^3
• Polarizability: 41.695637 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.21
• LOG S: -4.77
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8