7-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 562151
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N1(C(=O)C2NC(=O)NC(=O)CC2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C17H21N3O4/c1-2-11-5-3-4-6-14(11)24-12-9-20(10-12)16(22)13-7-8-15(21)19-17(23)18-13/h3-6,12-13H,2,7-10H2,1H3,(H2,18,19,21,23)
• InChIKey: JFCGZZGRWNJHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.468724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8960839
• LogD (pH = 7.4): 0.8960477
• Log P: 0.89608437
• Molar Refractivity: 85.8416 cm^3
• Polarizability: 33.414944 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.65
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4