1-[4-(4-ethenylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol

• ChemBase ID: 709135
• Molecular Formular: C27H27NO3
• Molecular Mass: 413.50818
• Monoisotopic Mass: 413.19909373
• SMILES: N1(C(=O)c2ccc(C=C)cc2)Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C27H27NO3/c1-2-20-8-11-22(12-9-20)27(30)28-16-17-31-26-15-13-23(18-24(26)19-28)25(29)14-10-21-6-4-3-5-7-21/h2-9,11-13,15,18,25,29H,1,10,14,16-17,19H2
• InChIKey: CEKBFVUKWLHNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-ethenylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-[4-(4-ethenylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• Synonyms: 3-phenyl-1-[4-(4-vinylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1533375
• LogD (pH = 7.4): 5.1533375
• Log P: 5.1533375
• Molar Refractivity: 124.1776 cm^3
• Polarizability: 47.411186 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.74
• LOG S: -6.51
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6