methyl 4-({7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)benzoate

• ChemBase ID: 478799
• Molecular Formular: C29H28ClF3N2O5
• Molecular Mass: 576.9912296
• Monoisotopic Mass: 576.16388435
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C29H28ClF3N2O5/c1-37-28(36)19-6-4-18(5-7-19)15-35-8-10-39-27-21(16-35)11-20(12-25(27)40-17-23-3-2-9-38-23)26-24(30)13-22(14-34-26)29(31,32)33/h4-7,11-14,23H,2-3,8-10,15-17H2,1H3
• InChIKey: DOULBEOCTZSYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.414854
• LogD (pH = 7.4): 5.741038
• Log P: 5.8716106
• Molar Refractivity: 143.8365 cm^3
• Polarizability: 55.994648 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.96
• LOG S: -7.17
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 7