(4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol

• ChemBase ID: 456833
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c12cc(C(c3cnccc3)O)ccc1OCCN(C2)CCC
• Canonical SMILES: CCCN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C18H22N2O2/c1-2-8-20-9-10-22-17-6-5-14(11-16(17)13-20)18(21)15-4-3-7-19-12-15/h3-7,11-12,18,21H,2,8-10,13H2,1H3
• InChIKey: MHEBKTJZAPMSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• IUPAC Traditional name: (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• Synonyms: (4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(3-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20025274
• LogD (pH = 7.4): 1.6039792
• Log P: 2.2639947
• Molar Refractivity: 87.3093 cm^3
• Polarizability: 33.995575 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -2.5
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2