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

• ChemBase ID: 359004
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCc2nccs2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCc2nccs2)CCC(=O)N1
• InChI: InChI=1S/C23H25N3O3S/c1-29-19-7-6-16(17-4-2-3-5-18(17)19)14-23(11-9-21(28)26-23)10-8-20(27)25-15-22-24-12-13-30-22/h2-7,12-13H,8-11,14-15H2,1H3,(H,25,27)(H,26,28)
• InChIKey: RORVEVUNBVTXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,3-thiazol-2-ylmethyl)propanamide
• Synonyms: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-(1,3-thiazol-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.352008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1254933
• LogD (pH = 7.4): 2.1256864
• Log P: 2.1256893
• Molar Refractivity: 115.5046 cm^3
• Polarizability: 45.97626 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.07
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7