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

• ChemBase ID: 317126
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1ccc(C(=O)C)cc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2ccc(cc2)C(=O)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C27H28N2O4/c1-19(30)20-11-13-21(14-12-20)27(31)28-15-16-29-17-22-7-3-5-9-24(22)33-26(18-29)23-8-4-6-10-25(23)32-2/h3-14,26H,15-18H2,1-2H3,(H,28,31)
• InChIKey: RNIDQRKPBJTOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37378
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6838582
• LogD (pH = 7.4): 3.6031342
• Log P: 3.6457
• Molar Refractivity: 128.3078 cm^3
• Polarizability: 49.27413 Å^3
• Polar Surface Area: 67.87 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: 4.57
• LOG S: -5.42
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6