N-(2-{[(2-chloro-3-methoxyphenyl)carbamoyl]amino}ethyl)acetamide

• ChemBase ID: 655257
• Molecular Formular: C12H16ClN3O3
• Molecular Mass: 285.72674
• Monoisotopic Mass: 285.08801907
• SMILES: c1(c(NC(=O)NCCNC(=O)C)cccc1OC)Cl
• Canonical SMILES: COc1cccc(c1Cl)NC(=O)NCCNC(=O)C
• InChI: InChI=1S/C12H16ClN3O3/c1-8(17)14-6-7-15-12(18)16-9-4-3-5-10(19-2)11(9)13/h3-5H,6-7H2,1-2H3,(H,14,17)(H2,15,16,18)
• InChIKey: HESMCVAWYSQYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(2-chloro-3-methoxyphenyl)carbamoyl]amino}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[(2-chloro-3-methoxyphenyl)carbamoyl]amino}ethyl)acetamide
• Synonyms: N-[2-({[(2-chloro-3-methoxyphenyl)amino]carbonyl}amino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 73.156 cm^3
• Polarizability: 27.587986 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.008817
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.56932276
• LogD (pH = 7.4): 0.56931275
• Log P: 0.56932294

供应商提供(Chembridge)

• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 3
• Log P: 0.82
• LOG S: -1.98