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

• ChemBase ID: 367382
• Molecular Formular: C27H23ClN2O3S
• Molecular Mass: 491.00112
• Monoisotopic Mass: 490.11179129
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2cnccc2)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cccnc1)C(=O)Cc1cscc1
• InChI: InChI=1S/C27H23ClN2O3S/c28-24-5-1-4-21(13-24)22-12-23-16-30(26(31)11-19-6-10-34-18-19)8-9-32-27(23)25(14-22)33-17-20-3-2-7-29-15-20/h1-7,10,12-15,18H,8-9,11,16-17H2
• InChIKey: CXIHDOOSBDVCET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-(pyridin-3-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-(pyridin-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 7-(3-chlorophenyl)-9-(3-pyridinylmethoxy)-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9677854
• LogD (pH = 7.4): 5.026703
• Log P: 5.027522
• Molar Refractivity: 134.0537 cm^3
• Polarizability: 52.940426 Å^3
• Polar Surface Area: 51.66 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: 4.92
• LOG S: -6.82
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6