3-({[2-(cyclohexylsulfanyl)ethyl]carbamoyl}amino)-N,4-dimethylbenzamide

• ChemBase ID: 483980
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1C)NCCSC1CCCCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCCSC1CCCCC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-13-8-9-14(17(22)19-2)12-16(13)21-18(23)20-10-11-24-15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: MYGMZPRCYIGJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(cyclohexylsulfanyl)ethyl]carbamoyl}amino)-N,4-dimethylbenzamide
• IUPAC Traditional name: 3-({[2-(cyclohexylsulfanyl)ethyl]carbamoyl}amino)-N,4-dimethylbenzamide
• Synonyms: 3-[({[2-(cyclohexylthio)ethyl]amino}carbonyl)amino]-N,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.371156
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.072908
• LogD (pH = 7.4): 3.0729077
• Log P: 3.0729082
• Molar Refractivity: 101.7492 cm^3
• Polarizability: 38.008358 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.48
• LOG S: -4.72
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6