N-(5-{[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)acetamide

• ChemBase ID: 552425
• Molecular Formular: C30H30N2O3S
• Molecular Mass: 498.6358
• Monoisotopic Mass: 498.19771383
• SMILES: c1(sc(cc1)CN1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C30H30N2O3S/c1-21(33)31-28-15-13-26(36-28)20-32-16-17-35-27-14-12-24(18-25(27)19-32)30(34)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18,29-30,34H,16-17,19-20H2,1H3,(H,31,33)
• InChIKey: MUGMEGUPIMKZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)acetamide
• IUPAC Traditional name: N-(5-{[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)acetamide
• Synonyms: N-(5-{[7-(1-hydroxy-2,2-diphenylethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.175088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.045041
• LogD (pH = 7.4): 5.318292
• Log P: 5.4308357
• Molar Refractivity: 145.0406 cm^3
• Polarizability: 55.70456 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.86
• LOG S: -5.79
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7