N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase ID: 818067
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)CC(C1)CNC(=O)C1Cc2c(CC1)cccc2)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O3/c1-24-9-8-21-13-14(10-18(21)22)12-20-19(23)17-7-6-15-4-2-3-5-16(15)11-17/h2-5,14,17H,6-13H2,1H3,(H,20,23)
• InChIKey: BUTCUEZNQRSCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.779613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.150497
• LogD (pH = 7.4): 1.1504972
• Log P: 1.1504972
• Molar Refractivity: 92.7373 cm^3
• Polarizability: 35.920746 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.57
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5