7-(3-chlorophenyl)-4-(oxane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 382586
• Molecular Formular: C21H22ClNO4
• Molecular Mass: 387.85668
• Monoisotopic Mass: 387.12373587
• SMILES: N1(C(=O)C2OCCCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCCCO1
• InChI: InChI=1S/C21H22ClNO4/c22-17-5-3-4-14(11-17)15-10-16-13-23(7-9-27-20(16)18(24)12-15)21(25)19-6-1-2-8-26-19/h3-5,10-12,19,24H,1-2,6-9,13H2
• InChIKey: PXIVTAQNYKCPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(oxane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(oxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(tetrahydro-2H-pyran-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.648215
• LogD (pH = 7.4): 3.645775
• Log P: 3.6482463
• Molar Refractivity: 103.6287 cm^3
• Polarizability: 41.42778 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: 2.78
• LOG S: -4.4
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2