N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(thiophen-2-ylmethyl)morpholin-3-yl]acetamide

• ChemBase ID: 396017
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: N1(C(CC(=O)NCCc2nc[nH]c2)COCC1)Cc1sccc1
• Canonical SMILES: O=C(CC1COCCN1Cc1cccs1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H22N4O2S/c21-16(18-4-3-13-9-17-12-19-13)8-14-11-22-6-5-20(14)10-15-2-1-7-23-15/h1-2,7,9,12,14H,3-6,8,10-11H2,(H,17,19)(H,18,21)
• InChIKey: PLAVGIVIGVDJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(thiophen-2-ylmethyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(thiophen-2-ylmethyl)morpholin-3-yl]acetamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(2-thienylmethyl)-3-morpholinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.758649
• LogD (pH = 7.4): 0.46350116
• Log P: 0.7250078
• Molar Refractivity: 89.4828 cm^3
• Polarizability: 34.68678 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.37
• LOG S: -2.63
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7