N-(2H-1,3-benzodioxol-5-yl)-3-(3-ethylphenoxy)azetidine-1-carboxamide

• ChemBase ID: 718662
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: N1(C(=O)Nc2cc3c(OCO3)cc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O4/c1-2-13-4-3-5-15(8-13)25-16-10-21(11-16)19(22)20-14-6-7-17-18(9-14)24-12-23-17/h3-9,16H,2,10-12H2,1H3,(H,20,22)
• InChIKey: BJQYEXFAOZJKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-(3-ethylphenoxy)azetidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-(3-ethylphenoxy)azetidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-(3-ethylphenoxy)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.438278
• LogD (pH = 7.4): 3.4382777
• Log P: 3.438278
• Molar Refractivity: 93.0536 cm^3
• Polarizability: 35.651638 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.58
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4