N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase ID: 610117
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1Cc3c(OCC1)ccc(c3)CO)cc2)CC
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Nc1ccc2c(c1)oc(=O)n2CC
• InChI: InChI=1S/C20H21N3O5/c1-2-23-16-5-4-15(10-18(16)28-20(23)26)21-19(25)22-7-8-27-17-6-3-13(12-24)9-14(17)11-22/h3-6,9-10,24H,2,7-8,11-12H2,1H3,(H,21,25)
• InChIKey: BBPAZXOFTYNRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC Traditional name: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• Synonyms: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5319448
• LogD (pH = 7.4): 1.5319437
• Log P: 1.5319448
• Molar Refractivity: 103.3845 cm^3
• Polarizability: 38.733234 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -2.9
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 3