ethyl 4-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase ID: 574200
• Molecular Formular: C24H31N3O5
• Molecular Mass: 441.52004
• Monoisotopic Mass: 441.22637111
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1cccc(n1)OC
• InChI: InChI=1S/C24H31N3O5/c1-4-31-24(28)26-10-8-19(9-11-26)27-12-13-32-23-18(16-27)14-17(15-21(23)29-2)20-6-5-7-22(25-20)30-3/h5-7,14-15,19H,4,8-13,16H2,1-3H3
• InChIKey: HMCKEGRAPNKWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-[9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0483366
• LogD (pH = 7.4): 2.6259215
• Log P: 2.9097643
• Molar Refractivity: 121.0366 cm^3
• Polarizability: 48.31646 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.7
• LOG S: -4.66
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 2