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

• ChemBase ID: 747428
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)NCCSCc1c(C)cccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H25N3O2S/c1-15-6-3-4-8-17(15)14-26-11-10-22-20(25)23-18-9-5-7-16(12-18)13-19(24)21-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: IPOGKNBWEWSESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-{[(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC Traditional name: N-methyl-2-(3-{[(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)carbamoyl]amino}phenyl)acetamide
• Synonyms: N-methyl-2-(3-{[({2-[(2-methylbenzyl)thio]ethyl}amino)carbonyl]amino}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.507927
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0820541
• LogD (pH = 7.4): 3.082054
• Log P: 3.0820541
• Molar Refractivity: 109.3498 cm^3
• Polarizability: 41.17526 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.52
• LOG S: -4.06
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8