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

• ChemBase ID: 668614
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O5/c1-16-11-25(12-17(2)31-16)13-18-3-5-21-20(9-18)14-26(7-8-28-21)24(27)19-4-6-22-23(10-19)30-15-29-22/h3-6,9-10,16-17H,7-8,11-15H2,1-2H3/t16-,17+
• InChIKey: PJVWHVDRLCIQFX-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.227852
• LogD (pH = 7.4): 2.6650252
• Log P: 2.845795
• Molar Refractivity: 116.2583 cm^3
• Polarizability: 45.07558 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.39
• LOG S: -2.48
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 3