4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 651284
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C22H30N2O3/c1-16-7-8-19-17(2)21(27-20(19)13-16)22(25)24-11-6-12-26-18(15-24)14-23-9-4-3-5-10-23/h7-8,13,18H,3-6,9-12,14-15H2,1-2H3
• InChIKey: ZWIIBIRQKSSKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-(1-piperidinylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3070272
• LogD (pH = 7.4): 2.0648801
• Log P: 3.1474426
• Molar Refractivity: 107.502 cm^3
• Polarizability: 42.093136 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -4.11
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3