N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 785972
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)C2Cc3c(OCC2)cccc3)cc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-23-11-12-25(16)20-8-6-17(7-9-20)15-24-22(26)19-10-13-27-21-5-3-2-4-18(21)14-19/h2-9,11-12,19H,10,13-15H2,1H3,(H,24,26)
• InChIKey: JXQNBGAKLZXVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.445726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0425935
• LogD (pH = 7.4): 2.860563
• Log P: 2.9947808
• Molar Refractivity: 114.9933 cm^3
• Polarizability: 40.9808 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.51
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4