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

• ChemBase ID: 620660
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cc2c(nsn2)cc1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H17N3O3S/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: AJZIFWFRLZPVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2814152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5539397
• LogD (pH = 7.4): 0.5187213
• Log P: 0.55433464
• Molar Refractivity: 93.4151 cm^3
• Polarizability: 36.276096 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.89
• LOG S: -4.17
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6