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

• ChemBase ID: 387447
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2OC)c1c(OC)cccc1OC
• InChI: InChI=1S/C21H25NO5/c1-5-19(23)22-9-10-27-21-15(13-22)11-14(12-18(21)26-4)20-16(24-2)7-6-8-17(20)25-3/h6-8,11-12H,5,9-10,13H2,1-4H3
• InChIKey: UOVOXUBUIDWXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC Traditional name: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• Synonyms: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-propionyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.687088
• LogD (pH = 7.4): 2.687088
• Log P: 2.687088
• Molar Refractivity: 102.5188 cm^3
• Polarizability: 41.028603 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -3.03
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 1