2,2,3,3-tetramethyl-N-(2-methyl-1H-1,3-benzodiazol-6-yl)cyclopropane-1-carboxamide

• ChemBase ID: 531654
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: C1(C(C1C(=O)Nc1cc2[nH]c(nc2cc1)C)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C16H21N3O/c1-9-17-11-7-6-10(8-12(11)18-9)19-14(20)13-15(2,3)16(13,4)5/h6-8,13H,1-5H3,(H,17,18)(H,19,20)
• InChIKey: KKDGKWRKFDATFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetramethyl-N-(2-methyl-1H-1,3-benzodiazol-6-yl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2,3,3-tetramethyl-N-(2-methyl-3H-1,3-benzodiazol-5-yl)cyclopropane-1-carboxamide
• Synonyms: 2,2,3,3-tetramethyl-N-(2-methyl-1H-benzimidazol-6-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.464568
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7538464
• LogD (pH = 7.4): 2.5368419
• Log P: 2.5742078
• Molar Refractivity: 79.7188 cm^3
• Polarizability: 31.619106 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.42
• LOG S: -4.96
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2