2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase ID: 461746
• Molecular Formular: C31H30N2O4
• Molecular Mass: 494.5809
• Monoisotopic Mass: 494.22055745
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C31H30N2O4/c34-30(28(21-9-3-1-4-10-21)22-11-5-2-6-12-22)23-15-16-26-24(19-23)20-33(17-18-36-26)31(35)29-25-13-7-8-14-27(25)37-32-29/h1-6,9-12,15-16,19,28,30,34H,7-8,13-14,17-18,20H2
• InChIKey: CLNCYOLIUWWBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC Traditional name: 2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• Synonyms: 2,2-diphenyl-1-[4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4375873
• LogD (pH = 7.4): 5.4375873
• Log P: 5.4375873
• Molar Refractivity: 143.0406 cm^3
• Polarizability: 54.098724 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.69
• LOG S: -6.5
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5