7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-fluorobenzoyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 402597
• Molecular Formular: C27H23ClF4N2O4
• Molecular Mass: 550.9291328
• Monoisotopic Mass: 550.12824779
• SMILES: C(=O)(N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1)c1c(F)cccc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)C(=O)c1ccccc1F)C(F)(F)F
• InChI: InChI=1S/C27H23ClF4N2O4/c28-21-12-18(27(30,31)32)13-33-24(21)16-10-17-14-34(26(35)20-5-1-2-6-22(20)29)7-9-37-25(17)23(11-16)38-15-19-4-3-8-36-19/h1-2,5-6,10-13,19H,3-4,7-9,14-15H2
• InChIKey: SHAMCYNFLNJRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-fluorobenzoyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-fluorobenzoyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorobenzoyl)-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.367324
• LogD (pH = 7.4): 5.3674297
• Log P: 5.367431
• Molar Refractivity: 132.3567 cm^3
• Polarizability: 50.82364 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.65
• LOG S: -7.66
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5