N-(2,3-dihydro-1H-inden-2-yl)-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 361501
• Molecular Formular: C26H26N2O2
• Molecular Mass: 398.49684
• Monoisotopic Mass: 398.19942808
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H26N2O2/c29-26(27-23-14-20-10-4-5-11-21(20)15-23)18-28-16-22-12-6-7-13-24(22)30-25(17-28)19-8-2-1-3-9-19/h1-13,23,25H,14-18H2,(H,27,29)
• InChIKey: MGTYHCMYEPJCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9021459
• LogD (pH = 7.4): 4.241557
• Log P: 4.3771935
• Molar Refractivity: 118.5286 cm^3
• Polarizability: 46.222424 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.75
• LOG S: -5.57
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4