4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 481626
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2cc(ncn2)COC)C1
• Canonical SMILES: COCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-26-12-17-9-19(23-13-22-17)24-5-6-27-20-16(11-24)7-15(8-18(20)25)14-3-2-4-21-10-14/h2-4,7-10,13,25H,5-6,11-12H2,1H3
• InChIKey: RZYAZKHOXBVYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601438
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.160286
• LogD (pH = 7.4): 2.2270906
• Log P: 2.23075
• Molar Refractivity: 102.5763 cm^3
• Polarizability: 39.75612 Å^3
• Polar Surface Area: 80.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -2.44
• Polar Surface Area: 80.6 Å^2
• Rotatable Bonds: 4