N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 520520
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1c(oc2c1cc(C(=O)NC(c1cc3c(OCCCO3)cc1)C)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C22H24N2O4/c1-13(2)22-24-17-11-16(6-7-18(17)28-22)21(25)23-14(3)15-5-8-19-20(12-15)27-10-4-9-26-19/h5-8,11-14H,4,9-10H2,1-3H3,(H,23,25)
• InChIKey: NETWLXANFHIECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.57817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4749079
• LogD (pH = 7.4): 3.474909
• Log P: 3.474909
• Molar Refractivity: 105.1945 cm^3
• Polarizability: 41.526417 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -5.24
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4