1-tert-butyl-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 369225
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)C1)C(C)(C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-18(2,3)23-9-11(7-16(23)24)17(25)22(4)10-15-20-13-6-5-12(19)8-14(13)21-15/h5-6,8,11H,7,9-10H2,1-4H3,(H,20,21)
• InChIKey: UFVAIZVWWCNDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.368141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3250529
• LogD (pH = 7.4): 1.4038767
• Log P: 1.4050304
• Molar Refractivity: 96.3166 cm^3
• Polarizability: 38.461647 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -3.2
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4