N-[(3-chlorophenyl)methyl]-1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide

• ChemBase ID: 848944
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: c1(C(=O)N(Cc2cc(Cl)ccc2)CC(C)C)n(ccn1)C
• Canonical SMILES: CC(CN(C(=O)c1nccn1C)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H20ClN3O/c1-12(2)10-20(11-13-5-4-6-14(17)9-13)16(21)15-18-7-8-19(15)3/h4-9,12H,10-11H2,1-3H3
• InChIKey: PTRGXLXESCXQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-1-methyl-N-(2-methylpropyl)imidazole-2-carboxamide
• Synonyms: N-(3-chlorobenzyl)-N-isobutyl-1-methyl-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.325181
• LogD (pH = 7.4): 3.3267896
• Log P: 3.3268101
• Molar Refractivity: 85.4201 cm^3
• Polarizability: 32.41392 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.17
• LOG S: -4.13
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5