N-methyl-2-({[4-methyl-3-(propan-2-yl)phenyl]carbamoyl}amino)pentanamide

• ChemBase ID: 794027
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C(=O)(NC(C(=O)NC)CCC)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: CCCC(C(=O)NC)NC(=O)Nc1ccc(c(c1)C(C)C)C
• InChI: InChI=1S/C17H27N3O2/c1-6-7-15(16(21)18-5)20-17(22)19-13-9-8-12(4)14(10-13)11(2)3/h8-11,15H,6-7H2,1-5H3,(H,18,21)(H2,19,20,22)
• InChIKey: YWSBAENHSXUSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({[4-methyl-3-(propan-2-yl)phenyl]carbamoyl}amino)pentanamide
• IUPAC Traditional name: 2-{[(3-isopropyl-4-methylphenyl)carbamoyl]amino}-N-methylpentanamide
• Synonyms: N~2~-{[(3-isopropyl-4-methylphenyl)amino]carbonyl}-N~1~-methylnorvalinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8512335
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.2900894
• LogD (pH = 7.4): 3.2900891
• Log P: 3.2900894
• Molar Refractivity: 90.1488 cm^3
• Polarizability: 33.96836 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.19
• LOG S: -4.15
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6