2-(4-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)morpholine

• ChemBase ID: 693407
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: N1(C(=O)c2c[nH]cc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C15H15ClN2O2/c16-13-3-1-11(2-4-13)14-10-18(7-8-20-14)15(19)12-5-6-17-9-12/h1-6,9,14,17H,7-8,10H2
• InChIKey: BPWVIIHLJNKPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)morpholine
• Synonyms: 2-(4-chlorophenyl)-4-(1H-pyrrol-3-ylcarbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5209067
• LogD (pH = 7.4): 2.5209067
• Log P: 2.5209067
• Molar Refractivity: 77.8507 cm^3
• Polarizability: 29.674736 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.08
• LOG S: -2.24
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2