1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,2-diphenylethan-1-one

• ChemBase ID: 573052
• Molecular Formular: C30H28N2O4
• Molecular Mass: 480.55432
• Monoisotopic Mass: 480.20490739
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(c1ccccc1)c1ccccc1)c1cccc(n1)OC
• InChI: InChI=1S/C30H28N2O4/c1-34-26-19-23(25-14-9-15-27(31-25)35-2)18-24-20-32(16-17-36-29(24)26)30(33)28(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18-19,28H,16-17,20H2,1-2H3
• InChIKey: WYMPIYUOURAYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,2-diphenylethan-1-one
• IUPAC Traditional name: 1-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,2-diphenylethanone
• Synonyms: 4-(diphenylacetyl)-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.4176855
• LogD (pH = 7.4): 5.4179854
• Log P: 5.4179893
• Molar Refractivity: 138.6047 cm^3
• Polarizability: 54.988056 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: 4.83
• LOG S: -5.61
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4