4-{[(3-chloro-4-methoxyphenyl)carbamoyl]amino}-N,4-dimethylpentanamide

• ChemBase ID: 469774
• Molecular Formular: C15H22ClN3O3
• Molecular Mass: 327.80648
• Monoisotopic Mass: 327.13496926
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)Nc1ccc(c(c1)Cl)OC)(C)C
• InChI: InChI=1S/C15H22ClN3O3/c1-15(2,8-7-13(20)17-3)19-14(21)18-10-5-6-12(22-4)11(16)9-10/h5-6,9H,7-8H2,1-4H3,(H,17,20)(H2,18,19,21)
• InChIKey: ABWNYSYJOWIZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-chloro-4-methoxyphenyl)carbamoyl]amino}-N,4-dimethylpentanamide
• IUPAC Traditional name: 4-{[(3-chloro-4-methoxyphenyl)carbamoyl]amino}-N,4-dimethylpentanamide
• Synonyms: 4-({[(3-chloro-4-methoxyphenyl)amino]carbonyl}amino)-N,4-dimethylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809179
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6650025
• LogD (pH = 7.4): 1.6650023
• Log P: 1.6650025
• Molar Refractivity: 87.0773 cm^3
• Polarizability: 33.061855 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.72
• LOG S: -3.06
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6