1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 763434
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: N1(C(=O)CCCc2sccc2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C20H25NO3S/c1-23-17-9-7-16(8-10-17)14-18-15-21(11-12-24-18)20(22)6-2-4-19-5-3-13-25-19/h3,5,7-10,13,18H,2,4,6,11-12,14-15H2,1H3
• InChIKey: MAZPPPJZZAPRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-(thiophen-2-yl)butan-1-one
• Synonyms: 2-(4-methoxybenzyl)-4-[4-(2-thienyl)butanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7501519
• LogD (pH = 7.4): 3.750152
• Log P: 3.750152
• Molar Refractivity: 99.8026 cm^3
• Polarizability: 38.836685 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.25
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6