N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase ID: 358293
• Molecular Formular: C25H26N4O4S
• Molecular Mass: 478.56334
• Monoisotopic Mass: 478.16747633
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)NCc1cc2c(nsn2)cc1)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)NCc2ccc3c(c2)nsn3)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C25H26N4O4S/c1-33-19-9-7-17(8-10-19)25(14-23(31)29(24(25)32)18-4-2-3-5-18)13-22(30)26-15-16-6-11-20-21(12-16)28-34-27-20/h6-12,18H,2-5,13-15H2,1H3,(H,26,30)
• InChIKey: AJQHZUHMMVQREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.903803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.069202
• LogD (pH = 7.4): 3.0692022
• Log P: 3.0692022
• Molar Refractivity: 127.3053 cm^3
• Polarizability: 50.0472 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.17
• LOG S: -6.18
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6