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

• ChemBase ID: 558016
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: N1(C(=O)CCc2cscc2)CC(OCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1)CCc1cscc1
• InChI: InChI=1S/C18H21NO2S/c20-18(7-6-16-8-11-22-14-16)19-9-10-21-17(13-19)12-15-4-2-1-3-5-15/h1-5,8,11,14,17H,6-7,9-10,12-13H2
• InChIKey: HJYHIQPCENNFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.330815
• LogD (pH = 7.4): 3.330815
• Log P: 3.330815
• Molar Refractivity: 88.8003 cm^3
• Polarizability: 34.4724 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -4.0
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5