N-methyl-2-{[(2-propylphenyl)carbamoyl]amino}pentanamide

• ChemBase ID: 449017
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(Nc1c(CCC)cccc1)NC(C(=O)NC)CCC
• Canonical SMILES: CCCC(C(=O)NC)NC(=O)Nc1ccccc1CCC
• InChI: InChI=1S/C16H25N3O2/c1-4-8-12-10-6-7-11-13(12)18-16(21)19-14(9-5-2)15(20)17-3/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,17,20)(H2,18,19,21)
• InChIKey: CUPZLEKSNARNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{[(2-propylphenyl)carbamoyl]amino}pentanamide
• IUPAC Traditional name: N-methyl-2-{[(2-propylphenyl)carbamoyl]amino}pentanamide
• Synonyms: N~1~-methyl-N~2~-{[(2-propylphenyl)amino]carbonyl}norvalinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599543
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9342175
• LogD (pH = 7.4): 2.9342172
• Log P: 2.9342175
• Molar Refractivity: 85.16 cm^3
• Polarizability: 32.206367 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.91
• LOG S: -3.81
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7