[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 379255
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c24-13-14-6-7-18-16(10-14)12-23(8-9-26-18)20(25)17-11-21-22-19(17)15-4-2-1-3-5-15/h6-7,10-11,15,24H,1-5,8-9,12-13H2,(H,21,22)
• InChIKey: FNYRIDANCDWQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: {4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.160863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.448111
• LogD (pH = 7.4): 2.4481456
• Log P: 2.4482217
• Molar Refractivity: 100.3336 cm^3
• Polarizability: 37.745975 Å^3
• Polar Surface Area: 78.45 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: 1.78
• LOG S: -3.31
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3