{4-[4-(pyridin-3-yl)pyrimidin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 320297
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(nc(c2cnccc2)ccn1)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c24-13-14-3-4-18-16(10-14)12-23(8-9-25-18)19-21-7-5-17(22-19)15-2-1-6-20-11-15/h1-7,10-11,24H,8-9,12-13H2
• InChIKey: QXDZXJGHZKBYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(pyridin-3-yl)pyrimidin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[4-(pyridin-3-yl)pyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: {4-[4-(3-pyridinyl)-2-pyrimidinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2553298
• LogD (pH = 7.4): 2.2795775
• Log P: 2.2798958
• Molar Refractivity: 95.6269 cm^3
• Polarizability: 37.25262 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.35
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3