N-(cyclohex-1-en-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

• ChemBase ID: 859581
• Molecular Formular: C18H23NO3S
• Molecular Mass: 333.44512
• Monoisotopic Mass: 333.1398646
• SMILES: c12cc(SCCC(=O)NCC3=CCCCC3)ccc1OCCO2
• Canonical SMILES: O=C(NCC1=CCCCC1)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H23NO3S/c20-18(19-13-14-4-2-1-3-5-14)8-11-23-15-6-7-16-17(12-15)22-10-9-21-16/h4,6-7,12H,1-3,5,8-11,13H2,(H,19,20)
• InChIKey: XNUVLTWOGIHJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9292045
• LogD (pH = 7.4): 2.9292045
• Log P: 2.9292045
• Molar Refractivity: 93.8444 cm^3
• Polarizability: 36.332394 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -4.99
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6