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

• ChemBase ID: 415692
• Molecular Formular: C29H30N2O3
• Molecular Mass: 454.5601
• Monoisotopic Mass: 454.22564283
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C29H30N2O3/c1-29(2,33)16-15-22-9-8-13-24(19-22)28(32)30-17-18-31-20-25-12-6-7-14-26(25)34-27(21-31)23-10-4-3-5-11-23/h3-14,19,27,33H,17-18,20-21H2,1-2H3,(H,30,32)
• InChIKey: ANEPSTDZXUKONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(2-phenyl-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-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-[2-(2-phenyl-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): 2.7235427
• LogD (pH = 7.4): 4.3320155
• Log P: 4.6493697
• Molar Refractivity: 132.9466 cm^3
• Polarizability: 51.755104 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: 4.11
• LOG S: -7.25
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7