N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 402890
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: c12c(c(c(o1)CC)C)cc(cc2NC(=O)N1CC(COCC1)CO)Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(Cl)cc2c1oc(c2C)CC
• InChI: InChI=1S/C18H23ClN2O4/c1-3-16-11(2)14-6-13(19)7-15(17(14)25-16)20-18(23)21-4-5-24-10-12(8-21)9-22/h6-7,12,22H,3-5,8-10H2,1-2H3,(H,20,23)
• InChIKey: KXOSXQHHGNNKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.331645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4686186
• LogD (pH = 7.4): 2.468571
• Log P: 2.4686193
• Molar Refractivity: 97.6761 cm^3
• Polarizability: 37.780434 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -4.23
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 3