4-(1-benzofuran-2-ylmethyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 340369
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c1(oc2c(c1)cccc2)CN1Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-2-4-23-19(3-1)14-21(28-23)17-25-9-12-27-22-6-5-18(13-20(22)16-25)15-24-7-10-26-11-8-24/h1-6,13-14H,7-12,15-17H2
• InChIKey: ZOUVWGXYSVRJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-ylmethyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(1-benzofuran-2-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(1-benzofuran-2-ylmethyl)-7-(4-morpholinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29365215
• LogD (pH = 7.4): 2.6703818
• Log P: 3.1119404
• Molar Refractivity: 110.0433 cm^3
• Polarizability: 43.85006 Å^3
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.04
• LOG S: -1.72
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 4