2-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase ID: 825834
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: c1(nnn(c1)Cc1c(cc2c(c1)OCCO2)OC)c1c(C(=O)O)cccc1
• Canonical SMILES: COc1cc2OCCOc2cc1Cn1nnc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H17N3O5/c1-25-16-9-18-17(26-6-7-27-18)8-12(16)10-22-11-15(20-21-22)13-4-2-3-5-14(13)19(23)24/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24)
• InChIKey: BVJRZPFQEDZASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3-triazol-4-yl}benzoic acid
• Synonyms: 2-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 1.68
• LOG S: -3.31
• Polar Surface Area: 95.7 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.2965698
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6044439
• LogD (pH = 7.4): -0.6360614
• Log P: 2.790823
• Molar Refractivity: 107.372 cm^3
• Polarizability: 37.743397 Å^3
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 5