1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 714390
• Molecular Formular: C27H26F3NO5
• Molecular Mass: 501.4942496
• Monoisotopic Mass: 501.1763076
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C(=O)Cc2cc(C(F)(F)F)ccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cccc(c1)C(F)(F)F)c1c(OC)cccc1OC
• InChI: InChI=1S/C27H26F3NO5/c1-33-21-8-5-9-22(34-2)25(21)18-14-19-16-31(10-11-36-26(19)23(15-18)35-3)24(32)13-17-6-4-7-20(12-17)27(28,29)30/h4-9,12,14-15H,10-11,13,16H2,1-3H3
• InChIKey: LIXHCTSGJKKZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-{[3-(trifluoromethyl)phenyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6987405
• LogD (pH = 7.4): 4.6987405
• Log P: 4.6987405
• Molar Refractivity: 128.5875 cm^3
• Polarizability: 49.75479 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.06
• LOG S: -6.08
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3