2-[3-(2-methoxyethyl)-5-(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 841061
• Molecular Formular: C16H17N5O4
• Molecular Mass: 343.33728
• Monoisotopic Mass: 343.12805405
• SMILES: n1(c(nc(n1)CCOC)c1cc2c(c(=O)n(cn2)C)cc1)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)ncn(c2=O)C)CC(=O)O
• InChI: InChI=1S/C16H17N5O4/c1-20-9-17-12-7-10(3-4-11(12)16(20)24)15-18-13(5-6-25-2)19-21(15)8-14(22)23/h3-4,7,9H,5-6,8H2,1-2H3,(H,22,23)
• InChIKey: OSIWCUZWAPDGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethyl)-5-(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(2-methoxyethyl)-5-(3-methyl-4-oxoquinazolin-7-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(2-methoxyethyl)-5-(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5764217
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5545225
• LogD (pH = 7.4): -2.8993962
• Log P: 0.050752103
• Molar Refractivity: 112.837 cm^3
• Polarizability: 33.44448 Å^3
• Polar Surface Area: 109.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.05
• LOG S: -2.97
• Polar Surface Area: 112.13 Å^2
• Rotatable Bonds: 6