2-(2,2-diphenylethyl)-4-(1H-pyrrole-2-carbonyl)morpholine

• ChemBase ID: 358660
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N2O2/c26-23(22-12-7-13-24-22)25-14-15-27-20(17-25)16-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20-21,24H,14-17H2
• InChIKey: ZUSKIFWTYJDTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylethyl)-4-(1H-pyrrole-2-carbonyl)morpholine
• IUPAC Traditional name: 2-(2,2-diphenylethyl)-4-(1H-pyrrole-2-carbonyl)morpholine
• Synonyms: 2-(2,2-diphenylethyl)-4-(1H-pyrrol-2-ylcarbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.753769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.990916
• LogD (pH = 7.4): 3.990916
• Log P: 3.9909163
• Molar Refractivity: 106.923 cm^3
• Polarizability: 41.005306 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.11
• LOG S: -3.63
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5