3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase ID: 397258
• Molecular Formular: C26H27N3O4S
• Molecular Mass: 477.57528
• Monoisotopic Mass: 477.17222736
• SMILES: n1c(scc1CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1csc(n1)Cc1ccccc1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27N3O4S/c30-23(27-15-20-16-34-25(28-20)13-18-4-2-1-3-5-18)8-10-26(11-9-24(31)29-26)14-19-6-7-21-22(12-19)33-17-32-21/h1-7,12,16H,8-11,13-15,17H2,(H,27,30)(H,29,31)
• InChIKey: FZXKACCSYVAVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.468748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8824255
• LogD (pH = 7.4): 2.882822
• Log P: 2.8828273
• Molar Refractivity: 127.6715 cm^3
• Polarizability: 49.796017 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 2
• Log P: 2.59
• LOG S: -3.83