N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 654789
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(nsn2)cc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H25N5O3S/c1-14-9-16(4-6-20(14)30-2)13-27-8-7-23-22(29)19(27)11-21(28)24-12-15-3-5-17-18(10-15)26-31-25-17/h3-6,9-10,19H,7-8,11-13H2,1-2H3,(H,23,29)(H,24,28)
• InChIKey: HJJCMEAXKHZWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3399923
• LogD (pH = 7.4): 2.1719778
• Log P: 2.2053726
• Molar Refractivity: 119.2828 cm^3
• Polarizability: 46.61796 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.07
• LOG S: -2.43
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6