4-(1-benzofuran-2-carbonyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 550626
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2C[C@H](O[C@H](C2)C)C)oc2c(c1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H28N2O4/c1-17-13-26(14-18(2)30-17)15-19-7-8-22-21(11-19)16-27(9-10-29-22)25(28)24-12-20-5-3-4-6-23(20)31-24/h3-8,11-12,17-18H,9-10,13-16H2,1-2H3/t17-,18+
• InChIKey: RBUJAAUHJQVYIT-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-carbonyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(1-benzofuran-2-carbonyl)-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(1-benzofuran-2-ylcarbonyl)-7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6837453
• LogD (pH = 7.4): 3.120917
• Log P: 3.301686
• Molar Refractivity: 119.21 cm^3
• Polarizability: 46.987106 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.15
• LOG S: -3.23
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 3