3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase ID: 333643
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: n1c(scc1C)C(NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NC(c2scc(n2)C)C)CCC(=O)N1
• InChI: InChI=1S/C22H29N3O4S/c1-14-13-30-21(23-14)15(2)24-19(26)7-9-22(10-8-20(27)25-22)12-16-5-6-17(28-3)18(11-16)29-4/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,24,26)(H,25,27)
• InChIKey: CRMJBPOYZJCCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
• Synonyms: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6785479
• LogD (pH = 7.4): 1.6786726
• Log P: 1.6786758
• Molar Refractivity: 114.603 cm^3
• Polarizability: 44.636967 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -3.0
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 7