N-methyl-3-{3-[({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide

• ChemBase ID: 734903
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C(=O)(Nc1cc(CCC(=O)NC)ccc1)NCCSc1ccc(cc1)C
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-15-6-9-18(10-7-15)26-13-12-22-20(25)23-17-5-3-4-16(14-17)8-11-19(24)21-2/h3-7,9-10,14H,8,11-13H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: KZIJFFOBBCZFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{3-[({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• IUPAC Traditional name: N-methyl-3-{3-[({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• Synonyms: N-methyl-3-(3-{[({2-[(4-methylphenyl)thio]ethyl}amino)carbonyl]amino}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521733
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.283811
• LogD (pH = 7.4): 3.2838109
• Log P: 3.283811
• Molar Refractivity: 109.2142 cm^3
• Polarizability: 41.158276 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: 2.91
• LOG S: -4.39
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8