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

• ChemBase ID: 726000
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(NCC1(CC1)Cn1ccnc1)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-4-5-15(2)18(16(14)3)24-10-17(23)21-11-19(6-7-19)12-22-9-8-20-13-22/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,21,23)
• InChIKey: XKUSKHKFHJTVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1930509
• LogD (pH = 7.4): 2.6573007
• Log P: 2.7253914
• Molar Refractivity: 94.2113 cm^3
• Polarizability: 36.07746 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -4.23
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7