(2S)-2-amino-N-[3-(3,5-dimethylphenoxy)propyl]-3-(1H-imidazol-4-yl)-N-methylpropanamide

• ChemBase ID: 746721
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C(=O)([C@H](Cc1nc[nH]c1)N)N(CCCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCCN(C(=O)[C@H](Cc2c[nH]cn2)N)C)cc(c1)C
• InChI: InChI=1S/C18H26N4O2/c1-13-7-14(2)9-16(8-13)24-6-4-5-22(3)18(23)17(19)10-15-11-20-12-21-15/h7-9,11-12,17H,4-6,10,19H2,1-3H3,(H,20,21)/t17-/m0/s1
• InChIKey: URCJNTSXBIXKDQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[3-(3,5-dimethylphenoxy)propyl]-3-(1H-imidazol-4-yl)-N-methylpropanamide
• IUPAC Traditional name: (2S)-2-amino-N-[3-(3,5-dimethylphenoxy)propyl]-3-(1H-imidazol-4-yl)-N-methylpropanamide
• Synonyms: (2S)-2-amino-N-[3-(3,5-dimethylphenoxy)propyl]-3-(1H-imidazol-4-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3254286
• LogD (pH = 7.4): 0.78225523
• Log P: 1.3602301
• Molar Refractivity: 94.6089 cm^3
• Polarizability: 36.567036 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.15
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 8