N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase ID: 488634
• Molecular Formular: C19H20N4O2S2
• Molecular Mass: 400.5177
• Monoisotopic Mass: 400.1027679
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)CCC1(NC(=O)CC1)Cc1cscc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)nsn2)CCC1(CCC(=O)N1)Cc1cscc1
• InChI: InChI=1S/C19H20N4O2S2/c24-17(20-11-13-1-2-15-16(9-13)23-27-22-15)3-6-19(7-4-18(25)21-19)10-14-5-8-26-12-14/h1-2,5,8-9,12H,3-4,6-7,10-11H2,(H,20,24)(H,21,25)
• InChIKey: JYRWXRZHZUURHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4859953
• LogD (pH = 7.4): 2.4859955
• Log P: 2.4859955
• Molar Refractivity: 105.644 cm^3
• Polarizability: 41.316315 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -2.84
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7