N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-4-(morpholin-4-yl)benzamide

• ChemBase ID: 407331
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1ccc(N3CCOCC3)cc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2ccc(cc2)N2CCOCC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C29H33N3O4/c1-34-27-9-5-3-7-25(27)28-21-31(20-23-6-2-4-8-26(23)36-28)15-14-30-29(33)22-10-12-24(13-11-22)32-16-18-35-19-17-32/h2-13,28H,14-21H2,1H3,(H,30,33)
• InChIKey: BEIPSMWFSRGCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-4-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-4-(morpholin-4-yl)benzamide
• Synonyms: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-4-(4-morpholinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680369
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.283207
• LogD (pH = 7.4): 3.7681832
• Log P: 3.977596
• Molar Refractivity: 141.4081 cm^3
• Polarizability: 54.00715 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.69
• LOG S: -5.67
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6