1-[9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one

• ChemBase ID: 478364
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c12c(c(cc(c2)c2c(OC)cccc2)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccccc1OC
• InChI: InChI=1S/C25H25NO4/c1-28-22-11-7-6-10-21(22)19-15-20-17-26(12-13-30-25(20)23(16-19)29-2)24(27)14-18-8-4-3-5-9-18/h3-11,15-16H,12-14,17H2,1-2H3
• InChIKey: QFEOOCCNTDFJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• Synonyms: 9-methoxy-7-(2-methoxyphenyl)-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9785633
• LogD (pH = 7.4): 3.9785633
• Log P: 3.9785633
• Molar Refractivity: 116.1506 cm^3
• Polarizability: 46.282585 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -4.85
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3