3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase ID: 485047
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: n1c([nH]nc1CCC(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1)N
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C21H23N5O3/c1-13-2-4-14(5-3-13)15-10-16-12-26(8-9-29-20(16)17(27)11-15)19(28)7-6-18-23-21(22)25-24-18/h2-5,10-11,27H,6-9,12H2,1H3,(H3,22,23,24,25)
• InChIKey: VSCBJTVPZMUFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• Synonyms: 4-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.427869
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7325494
• LogD (pH = 7.4): 2.7262547
• Log P: 2.7647135
• Molar Refractivity: 111.4916 cm^3
• Polarizability: 42.491405 Å^3
• Polar Surface Area: 117.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.48
• LOG S: -3.33
• Polar Surface Area: 117.36 Å^2
• Rotatable Bonds: 4