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

• ChemBase ID: 538558
• Molecular Formular: C28H33ClF3N3O5
• Molecular Mass: 584.0269296
• Monoisotopic Mass: 583.20608351
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C28H33ClF3N3O5/c1-2-37-27(36)34-7-5-21(6-8-34)35-9-11-39-26-19(16-35)12-18(13-24(26)40-17-22-4-3-10-38-22)25-23(29)14-20(15-33-25)28(30,31)32/h12-15,21-22H,2-11,16-17H2,1H3
• InChIKey: HAJNTHXQEZFDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.520348
• LogD (pH = 7.4): 4.0936427
• Log P: 4.3734603
• Molar Refractivity: 143.2931 cm^3
• Polarizability: 56.10891 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.16
• LOG S: -7.42
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 5