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

• ChemBase ID: 387213
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NC2CCCCCC2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NC2CCCCCC2)CCC(=O)N1
• InChI: InChI=1S/C26H34N2O3/c1-31-23-13-12-19(21-10-6-7-11-22(21)23)18-26(17-15-25(30)28-26)16-14-24(29)27-20-8-4-2-3-5-9-20/h6-7,10-13,20H,2-5,8-9,14-18H2,1H3,(H,27,29)(H,28,30)
• InChIKey: QDVSCSNANCZNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9130957
• LogD (pH = 7.4): 3.9130962
• Log P: 3.9130962
• Molar Refractivity: 121.9718 cm^3
• Polarizability: 48.945972 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.33
• LOG S: -3.93
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6