N-cyclopentyl-2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoacetamide

• ChemBase ID: 551344
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)C(=O)NC2CCCC2)Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H26N2O4/c1-15-6-8-16(9-7-15)17-12-18-14-25(10-11-29-21(18)20(26)13-17)23(28)22(27)24-19-4-2-3-5-19/h6-9,12-13,19,26H,2-5,10-11,14H2,1H3,(H,24,27)
• InChIKey: NBYXJOZVHULYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• IUPAC Traditional name: N-cyclopentyl-2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• Synonyms: N-cyclopentyl-2-[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.650316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4004211
• LogD (pH = 7.4): 3.398035
• Log P: 3.4004517
• Molar Refractivity: 110.4514 cm^3
• Polarizability: 43.683426 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.29
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3