N-[2-(cyclohexylsulfanyl)ethyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase ID: 686998
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCCSC1CCCCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCCSC1CCCCC1)cccc2
• InChI: InChI=1S/C19H27N3O2S/c23-14-18-21-16-8-4-5-9-17(16)22(18)12-10-19(24)20-11-13-25-15-6-2-1-3-7-15/h4-5,8-9,15,23H,1-3,6-7,10-14H2,(H,20,24)
• InChIKey: LSHYZJYTHDGKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2548132
• LogD (pH = 7.4): 2.30414
• Log P: 2.30481
• Molar Refractivity: 101.7495 cm^3
• Polarizability: 40.90301 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.35
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8