N-(5-acetyl-2-ethoxyphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 503645
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CCCOC(C1)CN1CCCC1)C(=O)C
• InChI: InChI=1S/C21H31N3O4/c1-3-27-20-8-7-17(16(2)25)13-19(20)22-21(26)24-11-6-12-28-18(15-24)14-23-9-4-5-10-23/h7-8,13,18H,3-6,9-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: ATJLXAAGPOTDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetyl-2-ethoxyphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(5-acetyl-2-ethoxyphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.713018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5745806
• LogD (pH = 7.4): 0.14747089
• Log P: 1.4072154
• Molar Refractivity: 110.1759 cm^3
• Polarizability: 41.78698 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -3.79
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6