1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 387423
• Molecular Formular: C29H29ClFNO4
• Molecular Mass: 509.9962632
• Monoisotopic Mass: 509.17691431
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H29ClFNO4/c30-24-5-3-4-21(16-24)22-15-23-18-32(28(33)14-20-7-9-25(31)10-8-20)11-13-35-29(23)27(17-22)36-19-26-6-1-2-12-34-26/h3-5,7-10,15-17,26H,1-2,6,11-14,18-19H2
• InChIKey: HSHYHUXXJGBNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
• Synonyms: 7-(3-chlorophenyl)-4-[(4-fluorophenyl)acetyl]-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.746139
• LogD (pH = 7.4): 5.746139
• Log P: 5.746139
• Molar Refractivity: 137.5643 cm^3
• Polarizability: 54.42632 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.94
• LOG S: -7.53
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6