N-{4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]phenyl}-4-methylbenzamide

• ChemBase ID: 352451
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: C(=O)(Nc1ccc(NC(=O)c2ccc(cc2)C)cc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccc(cc1)NC(=O)[C@H](Cc1nc[nH]c1)N
• InChI: InChI=1S/C20H21N5O2/c1-13-2-4-14(5-3-13)19(26)24-15-6-8-16(9-7-15)25-20(27)18(21)10-17-11-22-12-23-17/h2-9,11-12,18H,10,21H2,1H3,(H,22,23)(H,24,26)(H,25,27)/t18-/m0/s1
• InChIKey: GHJLQXVDOZOFHI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]phenyl}-4-methylbenzamide
• IUPAC Traditional name: N-{4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]phenyl}-4-methylbenzamide
• Synonyms: N-(4-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}phenyl)-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.917167
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.6535176
• LogD (pH = 7.4): 1.4534557
• Log P: 2.0285766
• Molar Refractivity: 106.3453 cm^3
• Polarizability: 39.354244 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.58
• LOG S: -2.35
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 6