1-(2-benzylmorpholin-4-yl)-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 429667
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: N1(C(=O)CCc2sccc2)CC(OCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1)CCc1cccs1
• InChI: InChI=1S/C18H21NO2S/c20-18(9-8-17-7-4-12-22-17)19-10-11-21-16(14-19)13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2
• InChIKey: SQWBHGKJJBEITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzylmorpholin-4-yl)-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-(2-benzylmorpholin-4-yl)-3-(thiophen-2-yl)propan-1-one
• Synonyms: 2-benzyl-4-[3-(2-thienyl)propanoyl]morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.04
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 3.02

JChem

• Molar Refractivity: 88.7384 cm^3
• Polarizability: 34.473835 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4632545
• LogD (pH = 7.4): 3.4632547
• Log P: 3.4632547