(2S)-2-{2-[2-methoxy-5-(propan-2-yl)phenyl]-1H-imidazol-1-yl}-3-methylbutanamide

• ChemBase ID: 575311
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(n([C@H](C(=O)N)C(C)C)ccn1)c1cc(ccc1OC)C(C)C
• Canonical SMILES: COc1ccc(cc1c1nccn1[C@H](C(=O)N)C(C)C)C(C)C
• InChI: InChI=1S/C18H25N3O2/c1-11(2)13-6-7-15(23-5)14(10-13)18-20-8-9-21(18)16(12(3)4)17(19)22/h6-12,16H,1-5H3,(H2,19,22)/t16-/m0/s1
• InChIKey: IMCFKZCXVRUASL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[2-methoxy-5-(propan-2-yl)phenyl]-1H-imidazol-1-yl}-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-[2-(5-isopropyl-2-methoxyphenyl)imidazol-1-yl]-3-methylbutanamide
• Synonyms: (2S)-2-[2-(5-isopropyl-2-methoxyphenyl)-1H-imidazol-1-yl]-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.078552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9292336
• LogD (pH = 7.4): 3.308845
• Log P: 3.3178601
• Molar Refractivity: 101.0614 cm^3
• Polarizability: 35.789864 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.62
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6