{4-[6-(propan-2-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 756457
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(N2Cc3c(OCC2)ccc(c3)CO)cc(ncn1)C(C)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C17H21N3O2/c1-12(2)15-8-17(19-11-18-15)20-5-6-22-16-4-3-13(10-21)7-14(16)9-20/h3-4,7-8,11-12,21H,5-6,9-10H2,1-2H3
• InChIKey: SUVMBFWQQUJCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[6-(propan-2-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: [4-(6-isopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: [4-(6-isopropylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4246635
• LogD (pH = 7.4): 2.7487876
• Log P: 2.7550564
• Molar Refractivity: 87.18 cm^3
• Polarizability: 32.6365 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -2.83
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3