N-(3-acetamido-4-methoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide

• ChemBase ID: 351960
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)c(cc2)OC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Nc1ccc(c(c1)NC(=O)C)OC
• InChI: InChI=1S/C21H25N3O4/c1-4-15-7-5-6-8-19(15)28-17-12-24(13-17)21(26)23-16-9-10-20(27-3)18(11-16)22-14(2)25/h5-11,17H,4,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: PRQLOIBLDLGBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamido-4-methoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide
• IUPAC Traditional name: N-(3-acetamido-4-methoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide
• Synonyms: N-[3-(acetylamino)-4-methoxyphenyl]-3-(2-ethylphenoxy)azetidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -4.07
• Polar Surface Area: 79.9 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.409435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8950837
• LogD (pH = 7.4): 2.8950796
• Log P: 2.8950837
• Molar Refractivity: 108.6129 cm^3
• Polarizability: 40.585716 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6