methyl N-{4-[4-chloro-3-(methylcarbamoyl)phenyl]phenyl}carbamate

• ChemBase ID: 858210
• Molecular Formular: C16H15ClN2O3
• Molecular Mass: 318.7549
• Monoisotopic Mass: 318.07712003
• SMILES: c1(cc(c2ccc(NC(=O)OC)cc2)ccc1Cl)C(=O)NC
• Canonical SMILES: COC(=O)Nc1ccc(cc1)c1ccc(c(c1)C(=O)NC)Cl
• InChI: InChI=1S/C16H15ClN2O3/c1-18-15(20)13-9-11(5-8-14(13)17)10-3-6-12(7-4-10)19-16(21)22-2/h3-9H,1-2H3,(H,18,20)(H,19,21)
• InChIKey: JYJAMLDKRHHVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{4-[4-chloro-3-(methylcarbamoyl)phenyl]phenyl}carbamate
• IUPAC Traditional name: methyl N-{4-[4-chloro-3-(methylcarbamoyl)phenyl]phenyl}carbamate
• Synonyms: methyl {4'-chloro-3'-[(methylamino)carbonyl]biphenyl-4-yl}carbamate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.76
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.62

JChem

• Molar Refractivity: 86.4607 cm^3
• Polarizability: 33.39646 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.92065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1558337
• LogD (pH = 7.4): 3.1558325
• Log P: 3.1558337