4-(1H-imidazole-4-carbonyl)-2-(2-phenylethyl)morpholine

• ChemBase ID: 668265
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(C(=O)N2CC(OCC2)CCc2ccccc2)nc[nH]c1
• Canonical SMILES: O=C(c1c[nH]cn1)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C16H19N3O2/c20-16(15-10-17-12-18-15)19-8-9-21-14(11-19)7-6-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H,17,18)
• InChIKey: ALZHHWNKLKDDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazole-4-carbonyl)-2-(2-phenylethyl)morpholine
• IUPAC Traditional name: 4-(1H-imidazole-4-carbonyl)-2-(2-phenylethyl)morpholine
• Synonyms: 4-(1H-imidazol-4-ylcarbonyl)-2-(2-phenylethyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.873957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8308154
• LogD (pH = 7.4): 1.8373609
• Log P: 1.8375882
• Molar Refractivity: 80.2259 cm^3
• Polarizability: 30.519753 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.14
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4