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

• ChemBase ID: 444525
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(C1)CC(CC)C
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2)C(CC(C)C)O)C
• InChI: InChI=1S/C19H31NO2/c1-5-15(4)12-20-8-9-22-19-7-6-16(11-17(19)13-20)18(21)10-14(2)3/h6-7,11,14-15,18,21H,5,8-10,12-13H2,1-4H3
• InChIKey: GFIHLSCKPHFVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4594345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3038983
• LogD (pH = 7.4): 3.0554771
• Log P: 4.177654
• Molar Refractivity: 92.3484 cm^3
• Polarizability: 36.36859 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: 4.48
• LOG S: -3.58
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4