3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

• ChemBase ID: 584204
• Molecular Formular: C19H21NO4S
• Molecular Mass: 359.43934
• Monoisotopic Mass: 359.11912916
• SMILES: c12cc(SCCC(=O)N[C@H](c3ccccc3)CO)ccc1OCCO2
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21NO4S/c21-13-16(14-4-2-1-3-5-14)20-19(22)8-11-25-15-6-7-17-18(12-15)24-10-9-23-17/h1-7,12,16,21H,8-11,13H2,(H,20,22)/t16-/m0/s1
• InChIKey: LCSNEYBQLGFXNK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.004718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2366853
• LogD (pH = 7.4): 2.2366843
• Log P: 2.2366853
• Molar Refractivity: 97.9015 cm^3
• Polarizability: 38.3099 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.22
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7