2-(2,5-dimethylphenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase ID: 601654
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-5-6-17(2)18(11-16)12-19(23)22-9-10-25-15-20(24,14-22)13-21-7-3-4-8-21/h5-6,11,24H,3-4,7-10,12-15H2,1-2H3
• InChIKey: SCEYEIJWMXAMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• Synonyms: 4-[(2,5-dimethylphenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4655738
• LogD (pH = 7.4): 0.08403954
• Log P: 1.7776217
• Molar Refractivity: 99.5503 cm^3
• Polarizability: 38.54228 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -2.93
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4