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

• ChemBase ID: 507959
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1cc2ccccc2[nH]c1=O)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H16N4OS/c1-22(10-12-6-7-16-17(8-12)21-24-20-16)11-14-9-13-4-2-3-5-15(13)19-18(14)23/h2-9H,10-11H2,1H3,(H,19,23)
• InChIKey: PUWHYGSIIKVQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.732979
• LogD (pH = 7.4): 2.504758
• Log P: 3.2887704
• Molar Refractivity: 98.2328 cm^3
• Polarizability: 37.259663 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.58
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4