N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 791316
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1cc3c(nsn3)cc1)C)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H16N4O2S/c1-22(10-11-6-7-14-15(8-11)21-25-20-14)18(24)16-9-12-4-2-3-5-13(12)17(23)19-16/h2-8,16H,9-10H2,1H3,(H,19,23)
• InChIKey: PMTIJZCOXOMHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2859018
• LogD (pH = 7.4): 2.285902
• Log P: 2.285902
• Molar Refractivity: 95.8832 cm^3
• Polarizability: 36.90557 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.74
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3