2-(2H-1,3-benzodioxol-5-yloxy)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide

• ChemBase ID: 420154
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c12cc(OCC(=O)N[C@@H]3[C@H](NC4CCCCC4)CC3)ccc1OCO2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O4/c22-19(11-23-14-6-9-17-18(10-14)25-12-24-17)21-16-8-7-15(16)20-13-4-2-1-3-5-13/h6,9-10,13,15-16,20H,1-5,7-8,11-12H2,(H,21,22)/t15-,16+/m1/s1
• InChIKey: QSKDNNLNOBKKLR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yloxy)-N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916411
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9220519
• LogD (pH = 7.4): -0.17490809
• Log P: 2.2937236
• Molar Refractivity: 91.7116 cm^3
• Polarizability: 36.859066 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.59
• LOG S: -3.94
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 6