N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase ID: 640169
• Molecular Formular: C16H19ClN6O2
• Molecular Mass: 362.81406
• Monoisotopic Mass: 362.12580156
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCn1nnnc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1Cl)CCCn1cnnn1
• InChI: InChI=1S/C16H19ClN6O2/c17-14-5-2-1-4-12(14)9-22-10-13(8-16(22)25)19-15(24)6-3-7-23-11-18-20-21-23/h1-2,4-5,11,13H,3,6-10H2,(H,19,24)
• InChIKey: FCFHJHJCIOLMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxopyrrolidin-3-yl]-4-(1H-tetrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.490563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3452677
• LogD (pH = 7.4): 0.34526786
• Log P: 0.3452679
• Molar Refractivity: 105.3107 cm^3
• Polarizability: 35.22015 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.32
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7