2-methyl-4-[3-(4-phenyl-1,4-diazepane-1-carbonyl)phenyl]but-3-yn-2-ol

• ChemBase ID: 569002
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-23(2,27)13-12-19-8-6-9-20(18-19)22(26)25-15-7-14-24(16-17-25)21-10-4-3-5-11-21/h3-6,8-11,18,27H,7,14-17H2,1-2H3
• InChIKey: HCQQWEBJHIYWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[3-(4-phenyl-1,4-diazepane-1-carbonyl)phenyl]but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-[3-(4-phenyl-1,4-diazepane-1-carbonyl)phenyl]but-3-yn-2-ol
• Synonyms: 2-methyl-4-{3-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]phenyl}but-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3896747
• LogD (pH = 7.4): 3.4719272
• Log P: 3.4730837
• Molar Refractivity: 107.8486 cm^3
• Polarizability: 41.097607 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -4.31
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4