7-(3-chlorophenyl)-4-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 680815
• Molecular Formular: C20H22ClNO3
• Molecular Mass: 359.84658
• Monoisotopic Mass: 359.12882125
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC1OCCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC1CCCO1
• InChI: InChI=1S/C20H22ClNO3/c21-17-4-1-3-14(10-17)15-9-16-12-22(13-18-5-2-7-24-18)6-8-25-20(16)19(23)11-15/h1,3-4,9-11,18,23H,2,5-8,12-13H2
• InChIKey: TXKLJKYDADLBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(tetrahydrofuran-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1273496
• LogD (pH = 7.4): 3.682879
• Log P: 3.95174
• Molar Refractivity: 99.2715 cm^3
• Polarizability: 39.90358 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.4
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3