2,2-diphenyl-1-(4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-ol

• ChemBase ID: 606043
• Molecular Formular: C30H26N4O3
• Molecular Mass: 490.55244
• Monoisotopic Mass: 490.20049071
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C30H26N4O3/c35-28(27(21-8-3-1-4-9-21)22-10-5-2-6-11-22)23-12-13-26-24(18-23)20-33(16-17-37-26)30(36)25-19-32-34-15-7-14-31-29(25)34/h1-15,18-19,27-28,35H,16-17,20H2
• InChIKey: VEBMXPMQXAIGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenyl-1-(4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-ol
• IUPAC Traditional name: 2,2-diphenyl-1-(4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)ethanol
• Synonyms: 2,2-diphenyl-1-[4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.150567
• LogD (pH = 7.4): 4.1505704
• Log P: 4.1505704
• Molar Refractivity: 152.1725 cm^3
• Polarizability: 53.69451 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.11
• LOG S: -6.41
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5