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

• ChemBase ID: 391702
• Molecular Formular: C29H29N3O2S
• Molecular Mass: 483.62446
• Monoisotopic Mass: 483.19804818
• SMILES: n1c(csc1CN(C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1scc(n1)c1ccccc1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H29N3O2S/c1-32(19-27-30-25(20-35-27)23-8-3-2-4-9-23)28(34)14-16-29(15-13-26(33)31-29)18-21-11-12-22-7-5-6-10-24(22)17-21/h2-12,17,20H,13-16,18-19H2,1H3,(H,31,33)
• InChIKey: WYQXGMLQKOLACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.540094
• LogD (pH = 7.4): 4.540112
• Log P: 4.5401125
• Molar Refractivity: 138.7023 cm^3
• Polarizability: 56.296288 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -5.54
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8