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

• ChemBase ID: 661650
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(Cc2cc3CN(C/C(=C/C)/C)CCOc3cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C/C=C(/CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C)\C
• InChI: InChI=1S/C21H32N2O2/c1-5-16(2)11-22-8-9-24-21-7-6-19(10-20(21)15-22)14-23-12-17(3)25-18(4)13-23/h5-7,10,17-18H,8-9,11-15H2,1-4H3/b16-5+/t17-,18+
• InChIKey: IBZRFZNPNBOZNO-LOZUMDMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0047405106
• LogD (pH = 7.4): 2.855256
• Log P: 3.5027387
• Molar Refractivity: 104.6679 cm^3
• Polarizability: 40.686043 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -2.13
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4