{4-[2-methyl-2-(morpholin-4-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 759711
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: c12CN(CC(N3CCOCC3)(C)C)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,20-6-8-22-9-7-20)14-19-5-10-23-17-4-3-15(13-21)11-16(17)12-19/h3-4,11,21H,5-10,12-14H2,1-2H3
• InChIKey: NHJNJWKCCPFTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-methyl-2-(morpholin-4-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[2-methyl-2-(morpholin-4-yl)propyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: [4-(2-methyl-2-morpholin-4-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5160166
• LogD (pH = 7.4): 0.26486892
• Log P: 1.3153924
• Molar Refractivity: 92.0614 cm^3
• Polarizability: 35.99917 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -1.41
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4