3-{[(2,1,3-benzothiadiazol-5-ylmethyl)amino]methyl}-5-acetamido-N-(2-methoxyphenyl)benzamide

• ChemBase ID: 549851
• Molecular Formular: C24H23N5O3S
• Molecular Mass: 461.53612
• Monoisotopic Mass: 461.15216062
• SMILES: c12c(nsn1)ccc(c2)CNCc1cc(C(=O)Nc2c(OC)cccc2)cc(NC(=O)C)c1
• Canonical SMILES: COc1ccccc1NC(=O)c1cc(CNCc2ccc3c(c2)nsn3)cc(c1)NC(=O)C
• InChI: InChI=1S/C24H23N5O3S/c1-15(30)26-19-10-17(14-25-13-16-7-8-20-22(11-16)29-33-28-20)9-18(12-19)24(31)27-21-5-3-4-6-23(21)32-2/h3-12,25H,13-14H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: GBAUTKOKCAGJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,1,3-benzothiadiazol-5-ylmethyl)amino]methyl}-5-acetamido-N-(2-methoxyphenyl)benzamide
• IUPAC Traditional name: 3-{[(2,1,3-benzothiadiazol-5-ylmethyl)amino]methyl}-5-acetamido-N-(2-methoxyphenyl)benzamide
• Synonyms: 3-(acetylamino)-5-{[(2,1,3-benzothiadiazol-5-ylmethyl)amino]methyl}-N-(2-methoxyphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.090339
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.165256
• LogD (pH = 7.4): 2.8965137
• Log P: 3.5716207
• Molar Refractivity: 131.2607 cm^3
• Polarizability: 49.593014 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.81
• LOG S: -5.14
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 7