N-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl}propanamide

• ChemBase ID: 708426
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: c1(cc2c(OCCO2)cc1)c1c(CNC(=O)CC)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19NO3/c1-2-18(20)19-12-14-5-3-4-6-15(14)13-7-8-16-17(11-13)22-10-9-21-16/h3-8,11H,2,9-10,12H2,1H3,(H,19,20)
• InChIKey: JGRIXEHVXCXUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: N-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl}propanamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7787545
• LogD (pH = 7.4): 2.7787545
• Log P: 2.7787545
• Molar Refractivity: 84.6957 cm^3
• Polarizability: 34.162018 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.46
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4