1-[4-(2-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethan-1-ol

• ChemBase ID: 381118
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)CC(CC)C
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C22H29NO2/c1-3-17(2)15-23-11-12-25-22-10-9-19(14-20(22)16-23)21(24)13-18-7-5-4-6-8-18/h4-10,14,17,21,24H,3,11-13,15-16H2,1-2H3
• InChIKey: ZFTDCRKCBQHVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: 1-[4-(2-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
• Synonyms: 1-[4-(2-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7066073
• LogD (pH = 7.4): 3.4582877
• Log P: 4.5798697
• Molar Refractivity: 103.2938 cm^3
• Polarizability: 40.376728 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.59
• LOG S: -4.23
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5