N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinoxaline-6-carboxamide

• ChemBase ID: 316183
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: C(=O)(c1cc2nccnc2cc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O2/c24-20(16-5-6-17-18(12-16)22-9-8-21-17)23-13-14-7-10-25-19-4-2-1-3-15(19)11-14/h1-6,8-9,12,14H,7,10-11,13H2,(H,23,24)
• InChIKey: URZAMMJCZBWNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinoxaline-6-carboxamide
• IUPAC Traditional name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinoxaline-6-carboxamide
• Synonyms: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5648484
• LogD (pH = 7.4): 2.564866
• Log P: 2.5648663
• Molar Refractivity: 94.5973 cm^3
• Polarizability: 37.64605 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.99
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3