N-{5-[(2S)-2-aminohexanamido]-2-methylphenyl}-3-methylbenzamide

• ChemBase ID: 605960
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(Nc1cc(NC(=O)[C@@H](N)CCCC)ccc1C)c1cc(ccc1)C
• Canonical SMILES: CCCC[C@@H](C(=O)Nc1ccc(c(c1)NC(=O)c1cccc(c1)C)C)N
• InChI: InChI=1S/C21H27N3O2/c1-4-5-9-18(22)21(26)23-17-11-10-15(3)19(13-17)24-20(25)16-8-6-7-14(2)12-16/h6-8,10-13,18H,4-5,9,22H2,1-3H3,(H,23,26)(H,24,25)/t18-/m0/s1
• InChIKey: BXRKEVLBHBBEKZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(2S)-2-aminohexanamido]-2-methylphenyl}-3-methylbenzamide
• IUPAC Traditional name: N-{5-[(2S)-2-aminohexanamido]-2-methylphenyl}-3-methylbenzamide
• Synonyms: N-(5-{[(2S)-2-aminohexanoyl]amino}-2-methylphenyl)-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.347467
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.798534
• LogD (pH = 7.4): 3.4560766
• Log P: 4.3859777
• Molar Refractivity: 108.1165 cm^3
• Polarizability: 40.241245 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.0
• LOG S: -4.34
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7