3-methyl-1-[4-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]butan-1-ol

• ChemBase ID: 322724
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: c12cc(C(CC(C)C)O)ccc1OCCN(C2)CCc1ccccc1
• Canonical SMILES: CC(CC(c1ccc2c(c1)CN(CCO2)CCc1ccccc1)O)C
• InChI: InChI=1S/C22H29NO2/c1-17(2)14-21(24)19-8-9-22-20(15-19)16-23(12-13-25-22)11-10-18-6-4-3-5-7-18/h3-9,15,17,21,24H,10-14,16H2,1-2H3
• InChIKey: VVVHJUNQTPTRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]butan-1-ol
• IUPAC Traditional name: 3-methyl-1-[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]butan-1-ol
• Synonyms: 3-methyl-1-[4-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7507014
• LogD (pH = 7.4): 3.5199773
• Log P: 4.501916
• Molar Refractivity: 103.3708 cm^3
• Polarizability: 40.37795 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: 4.79
• LOG S: -4.33
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5