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

• ChemBase ID: 319623
• Molecular Formular: C23H31NO2
• Molecular Mass: 353.49774
• Monoisotopic Mass: 353.23547924
• SMILES: c12cc(ccc1OCCN(C2)CCC(C)C)C(CCc1ccccc1)O
• Canonical SMILES: CC(CCN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O)C
• InChI: InChI=1S/C23H31NO2/c1-18(2)12-13-24-14-15-26-23-11-9-20(16-21(23)17-24)22(25)10-8-19-6-4-3-5-7-19/h3-7,9,11,16,18,22,25H,8,10,12-15,17H2,1-2H3
• InChIKey: KBBACMDSWHHXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1679397
• LogD (pH = 7.4): 3.934488
• Log P: 4.9464846
• Molar Refractivity: 107.9718 cm^3
• Polarizability: 42.22457 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.97
• LOG S: -4.78
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6