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

• ChemBase ID: 333159
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: c12cc(C(Cc3ccccc3)O)ccc1OCCN(C2)CCC(C)C
• Canonical SMILES: CC(CCN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C22H29NO2/c1-17(2)10-11-23-12-13-25-22-9-8-19(15-20(22)16-23)21(24)14-18-6-4-3-5-7-18/h3-9,15,17,21,24H,10-14,16H2,1-2H3
• InChIKey: SESUMCSDUDVXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.59
• LOG S: -4.31
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.7238837
• LogD (pH = 7.4): 3.4904892
• Log P: 4.501916
• Molar Refractivity: 103.3708 cm^3
• Polarizability: 40.376728 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.35666
• H Acceptors: 3