1-(2-methylpropyl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 403928
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(nn(c1CCC(N1Cc3c(OCC1)cccc3)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCOc2c(C1)cccc2)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)12-24-18-8-7-16(11-17(18)20(22-24)21(25)26)23-9-10-27-19-6-4-3-5-15(19)13-23/h3-6,14,16H,7-13H2,1-2H3,(H,25,26)
• InChIKey: ACBCOGQDMDYWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-isobutyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9148376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89169914
• LogD (pH = 7.4): 0.8529628
• Log P: 0.89117587
• Molar Refractivity: 115.6066 cm^3
• Polarizability: 39.836037 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.12
• LOG S: -4.56
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4