2-(2-phenyl-1H-imidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase ID: 834352
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(16-25-12-11-23-22(25)18-6-2-1-3-7-18)24-15-17-10-13-27-20-9-5-4-8-19(20)14-17/h1-9,11-12,17H,10,13-16H2,(H,24,26)
• InChIKey: FFCPIRMJKFEJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• Synonyms: 2-(2-phenyl-1H-imidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6270223
• LogD (pH = 7.4): 3.1707242
• Log P: 3.1894104
• Molar Refractivity: 114.9864 cm^3
• Polarizability: 41.05566 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.52
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5