3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide

• ChemBase ID: 660747
• Molecular Formular: C27H28N2O3S
• Molecular Mass: 460.58782
• Monoisotopic Mass: 460.18206377
• SMILES: O1C(c2cscc2)CN(Cc2c1cccc2)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C27H28N2O3S/c1-27(2,31)12-10-20-6-5-8-21(16-20)26(30)28-13-14-29-17-22-7-3-4-9-24(22)32-25(18-29)23-11-15-33-19-23/h3-9,11,15-16,19,25,31H,13-14,17-18H2,1-2H3,(H,28,30)
• InChIKey: BBQRGOUXUWOAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}benzamide
• Synonyms: 3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8963175
• LogD (pH = 7.4): 4.2769756
• Log P: 4.4298115
• Molar Refractivity: 130.0524 cm^3
• Polarizability: 50.389244 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -7.62
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7