5-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-2-methoxybenzoic acid

• ChemBase ID: 457402
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cc2c(non2)cc1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H17N3O4/c1-20(10-12-3-5-14-15(8-12)19-24-18-14)9-11-4-6-16(23-2)13(7-11)17(21)22/h3-8H,9-10H2,1-2H3,(H,21,22)
• InChIKey: ZPDYYBDELMOMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-2-methoxybenzoic acid
• Synonyms: 5-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.282871
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23908497
• LogD (pH = 7.4): -0.2790991
• Log P: -0.23883455
• Molar Refractivity: 89.0095 cm^3
• Polarizability: 34.457798 Å^3
• Polar Surface Area: 88.69 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: 2.6
• LOG S: -3.81
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6