N-[2-(ethylsulfanyl)ethyl]-3-phenyladamantane-1-carboxamide

• ChemBase ID: 827195
• Molecular Formular: C21H29NOS
• Molecular Mass: 343.52606
• Monoisotopic Mass: 343.19698555
• SMILES: C12(CC3(CC(C1)CC(C2)C3)c1ccccc1)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccccc1
• InChI: InChI=1S/C21H29NOS/c1-2-24-9-8-22-19(23)21-13-16-10-17(14-21)12-20(11-16,15-21)18-6-4-3-5-7-18/h3-7,16-17H,2,8-15H2,1H3,(H,22,23)
• InChIKey: HZRAEEPUXVQMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-3-phenyladamantane-1-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-3-phenyladamantane-1-carboxamide
• Synonyms: N-[2-(ethylthio)ethyl]-3-phenyladamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.955769
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.275758
• LogD (pH = 7.4): 4.2757597
• Log P: 4.27576
• Molar Refractivity: 101.601 cm^3
• Polarizability: 40.049225 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.45
• LOG S: -5.5
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6