[4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 383757
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c12CN(Cc3nc[nH]c3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1c[nH]cn1
• InChI: InChI=1S/C14H17N3O2/c18-9-11-1-2-14-12(5-11)7-17(3-4-19-14)8-13-6-15-10-16-13/h1-2,5-6,10,18H,3-4,7-9H2,(H,15,16)
• InChIKey: FXWZULYKRPFVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(1H-imidazol-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: [4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38419992
• LogD (pH = 7.4): 0.45440063
• Log P: 0.5055716
• Molar Refractivity: 72.956 cm^3
• Polarizability: 28.025833 Å^3
• Polar Surface Area: 61.38 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: -0.42
• LOG S: 0.28
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3