N-(4-{[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenyl)acetamide

• ChemBase ID: 468942
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: C1(Oc2c(CN(C1)Cc1ccc(NC(=O)C)cc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(Cc2ccc(cc2)NC(=O)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H26N2O3/c1-18(28)26-21-13-11-19(12-14-21)15-27-16-20-7-3-5-9-23(20)30-25(17-27)22-8-4-6-10-24(22)29-2/h3-14,25H,15-17H2,1-2H3,(H,26,28)
• InChIKey: RUYCDGHQWAQCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8943135
• LogD (pH = 7.4): 3.625787
• Log P: 4.1741986
• Molar Refractivity: 119.3165 cm^3
• Polarizability: 45.75317 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -5.19
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4