3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]propanamide

• ChemBase ID: 784599
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)[nH]c(=O)[nH]2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H19N3O4S/c23-18(20-11-12-1-3-14-15(9-12)22-19(24)21-14)5-8-27-13-2-4-16-17(10-13)26-7-6-25-16/h1-4,9-10H,5-8,11H2,(H,20,23)(H2,21,22,24)
• InChIKey: YZMDPXXHYXVHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70134
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0391836
• LogD (pH = 7.4): 2.0391817
• Log P: 2.0391836
• Molar Refractivity: 105.8758 cm^3
• Polarizability: 39.310394 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.46
• LOG S: -4.11
• Polar Surface Area: 96.21 Å^2
• Rotatable Bonds: 6