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

• ChemBase ID: 584933
• Molecular Formular: C25H25ClN2O3
• Molecular Mass: 436.9306
• Monoisotopic Mass: 436.15537035
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1c(Cl)cccc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2ccccc2Cl)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H25ClN2O3/c1-30-23-13-7-4-10-20(23)24-17-28(16-18-8-2-6-12-22(18)31-24)15-14-27-25(29)19-9-3-5-11-21(19)26/h2-13,24H,14-17H2,1H3,(H,27,29)
• InChIKey: IGVPKUBEMCLESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1089218
• LogD (pH = 7.4): 4.5232844
• Log P: 4.692097
• Molar Refractivity: 122.7098 cm^3
• Polarizability: 47.418648 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -5.82
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5