N-[(5-chlorothiophen-2-yl)methyl]-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 449678
• Molecular Formular: C21H25ClN2O4S
• Molecular Mass: 436.9522
• Monoisotopic Mass: 436.12235597
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCc2sc(cc2)Cl)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCc2ccc(s2)Cl)CCC(=O)N1
• InChI: InChI=1S/C21H25ClN2O4S/c1-27-16-5-3-14(11-17(16)28-2)12-21(10-8-20(26)24-21)9-7-19(25)23-13-15-4-6-18(22)29-15/h3-6,11H,7-10,12-13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: RSADRJXEEXGQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.444557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.929504
• LogD (pH = 7.4): 2.9295037
• Log P: 2.9295042
• Molar Refractivity: 111.8368 cm^3
• Polarizability: 43.86178 Å^3
• Polar Surface Area: 76.66 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: 2.67
• LOG S: -3.32
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7