N-(3-ethoxyphenyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide

• ChemBase ID: 750781
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)Nc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)NC(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C20H24N2O4/c1-3-25-17-9-5-8-16(13-17)21-20(23)22-11-6-12-26-19-15(14-22)7-4-10-18(19)24-2/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,21,23)
• InChIKey: DXVUWSZVPQCTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxyphenyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide
• IUPAC Traditional name: N-(3-ethoxyphenyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
• Synonyms: N-(3-ethoxyphenyl)-10-methoxy-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8214648
• LogD (pH = 7.4): 2.8214638
• Log P: 2.8214648
• Molar Refractivity: 101.0383 cm^3
• Polarizability: 38.28869 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -4.89
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4