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

• ChemBase ID: 681928
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: n1c(scc1CNC(=O)CCC1(NC(=O)CC1)Cc1occc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1csc(n1)Cc1ccccc1)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C23H25N3O3S/c27-20(8-10-23(11-9-21(28)26-23)14-19-7-4-12-29-19)24-15-18-16-30-22(25-18)13-17-5-2-1-3-6-17/h1-7,12,16H,8-11,13-15H2,(H,24,27)(H,26,28)
• InChIKey: AEQWFJVZASBNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.090737
• LogD (pH = 7.4): 2.0911336
• Log P: 2.091139
• Molar Refractivity: 114.4059 cm^3
• Polarizability: 44.195316 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.56
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9