N-[2-(1H-imidazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 761897
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1c(c[nH]c1)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O2/c20-16(18-7-5-14-10-17-11-19-14)13-6-8-21-15-4-2-1-3-12(15)9-13/h1-4,10-11,13H,5-9H2,(H,17,19)(H,18,20)
• InChIKey: KHMUSXJXASIQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0998335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.519466
• LogD (pH = 7.4): 1.2565392
• Log P: 1.3085661
• Molar Refractivity: 79.7362 cm^3
• Polarizability: 30.782581 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.12
• LOG S: -2.24
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4