N-[5-({[2-(cyclohexylsulfanyl)ethyl]carbamoyl}amino)-2-methoxyphenyl]acetamide

• ChemBase ID: 860319
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: c1(NC(=O)C)cc(NC(=O)NCCSC2CCCCC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)NCCSC1CCCCC1
• InChI: InChI=1S/C18H27N3O3S/c1-13(22)20-16-12-14(8-9-17(16)24-2)21-18(23)19-10-11-25-15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)
• InChIKey: AOVRXOHWMFCNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({[2-(cyclohexylsulfanyl)ethyl]carbamoyl}amino)-2-methoxyphenyl]acetamide
• IUPAC Traditional name: N-[5-({[2-(cyclohexylsulfanyl)ethyl]carbamoyl}amino)-2-methoxyphenyl]acetamide
• Synonyms: N-{5-[({[2-(cyclohexylthio)ethyl]amino}carbonyl)amino]-2-methoxyphenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.417889
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5652094
• LogD (pH = 7.4): 2.5652056
• Log P: 2.5652096
• Molar Refractivity: 104.0591 cm^3
• Polarizability: 38.978363 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.07
• LOG S: -4.49
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7