[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 350111
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)C2Cc3c(OCC2)cccc3)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H23NO4/c23-14-15-5-6-20-18(11-15)13-22(8-10-26-20)21(24)17-7-9-25-19-4-2-1-3-16(19)12-17/h1-6,11,17,23H,7-10,12-14H2
• InChIKey: BSFAZDHNPMXAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: [4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2356813
• LogD (pH = 7.4): 2.2356815
• Log P: 2.2356815
• Molar Refractivity: 98.811 cm^3
• Polarizability: 38.20921 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.83
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2