4-(3-ethynylbenzoyl)-2-(2-phenylethyl)morpholine

• ChemBase ID: 565995
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(OCC1)CCc1ccccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C21H21NO2/c1-2-17-9-6-10-19(15-17)21(23)22-13-14-24-20(16-22)12-11-18-7-4-3-5-8-18/h1,3-10,15,20H,11-14,16H2
• InChIKey: IVYBSMRRRNHFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethynylbenzoyl)-2-(2-phenylethyl)morpholine
• IUPAC Traditional name: 4-(3-ethynylbenzoyl)-2-(2-phenylethyl)morpholine
• Synonyms: 4-(3-ethynylbenzoyl)-2-(2-phenylethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.721043
• LogD (pH = 7.4): 3.721043
• Log P: 3.721043
• Molar Refractivity: 92.8154 cm^3
• Polarizability: 36.273315 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.51
• LOG S: -5.1
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5