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

• ChemBase ID: 719137
• Molecular Formular: C27H28ClNO4S
• Molecular Mass: 498.03352
• Monoisotopic Mass: 497.14275706
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)Cc1cscc1
• InChI: InChI=1S/C27H28ClNO4S/c28-23-5-3-4-20(14-23)21-13-22-16-29(26(30)12-19-7-11-34-18-19)8-10-32-27(22)25(15-21)33-17-24-6-1-2-9-31-24/h3-5,7,11,13-15,18,24H,1-2,6,8-10,12,16-17H2
• InChIKey: UJDFUBVINKLRQG-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-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 7-(3-chlorophenyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3838787
• LogD (pH = 7.4): 5.383879
• Log P: 5.383879
• Molar Refractivity: 134.4537 cm^3
• Polarizability: 53.42376 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: 5.45
• LOG S: -7.06
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6