N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,5,6-tetramethylbenzamide

• ChemBase ID: 723217
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H25N3O/c1-13-9-14(2)16(4)17(15(13)3)18(23)21-10-19(5-6-19)11-22-8-7-20-12-22/h7-9,12H,5-6,10-11H2,1-4H3,(H,21,23)
• InChIKey: LXIJGKIYRXMGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,5,6-tetramethylbenzamide
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,5,6-tetramethylbenzamide
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.76697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0437424
• LogD (pH = 7.4): 3.507993
• Log P: 3.5760837
• Molar Refractivity: 93.9609 cm^3
• Polarizability: 35.10481 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -3.88
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5