3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1H-imidazol-2-ylmethyl)propanamide

• ChemBase ID: 855954
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: n1c([nH]cc1)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NCc1ncc[nH]1)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H17N3O3S/c19-15(18-10-14-16-4-5-17-14)3-8-22-11-1-2-12-13(9-11)21-7-6-20-12/h1-2,4-5,9H,3,6-8,10H2,(H,16,17)(H,18,19)
• InChIKey: WOWUGWVBCAIBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.454286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1882831
• LogD (pH = 7.4): 0.79667675
• Log P: 0.82171655
• Molar Refractivity: 84.2208 cm^3
• Polarizability: 32.689377 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.64
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6