N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 317289
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1cc2c(nsn2)cc1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H18N4O2S/c1-2-17(23-11-13-5-3-4-6-14(13)19(23)25)18(24)20-10-12-7-8-15-16(9-12)22-26-21-15/h3-9,17H,2,10-11H2,1H3,(H,20,24)
• InChIKey: ZRWMTDKLIGBXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1-oxo-3H-isoindol-2-yl)butanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.876571
• LogD (pH = 7.4): 2.8765712
• Log P: 2.8765712
• Molar Refractivity: 100.4008 cm^3
• Polarizability: 38.742397 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.31
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5