(2S)-2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 386580
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(nnc(c1)c1cc2c(OC(C2)(C)C)cc1)[C@H](C(=O)O)Cc1nc[nH]c1
• Canonical SMILES: OC(=O)[C@@H](n1nnc(c1)c1ccc2c(c1)CC(O2)(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C18H19N5O3/c1-18(2)7-12-5-11(3-4-16(12)26-18)14-9-23(22-21-14)15(17(24)25)6-13-8-19-10-20-13/h3-5,8-10,15H,6-7H2,1-2H3,(H,19,20)(H,24,25)/t15-/m0/s1
• InChIKey: NNNCMVKTKMCDBZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2,3-triazol-1-yl]-3-(1H-imidazol-4-yl)propanoic acid
• Synonyms: (2S)-2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-3-(1H-imidazol-4-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.45744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9338651
• LogD (pH = 7.4): 0.0731923
• Log P: 0.9644662
• Molar Refractivity: 104.4869 cm^3
• Polarizability: 36.899925 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.69
• LOG S: -2.83
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 5