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

• ChemBase ID: 390070
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: N1(Cc2cc3c(OCCN(C3)C/C=C/c3ccc(cc3)OC)cc2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C26H34N2O3/c1-20-16-28(17-21(2)31-20)18-23-8-11-26-24(15-23)19-27(13-14-30-26)12-4-5-22-6-9-25(29-3)10-7-22/h4-11,15,20-21H,12-14,16-19H2,1-3H3/b5-4+/t20-,21+
• InChIKey: RATKHTAKGHKGLH-NCELQDNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1643894
• LogD (pH = 7.4): 3.890383
• Log P: 4.31821
• Molar Refractivity: 126.9441 cm^3
• Polarizability: 49.18897 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.84
• LOG S: -2.93
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 5