N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide

• ChemBase ID: 552037
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(c(nc[nH]1)C)CN1CC(OCC1)CCNC(=O)c1cscc1
• Canonical SMILES: O=C(c1cscc1)NCCC1OCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-12-15(19-11-18-12)9-20-5-6-22-14(8-20)2-4-17-16(21)13-3-7-23-10-13/h3,7,10-11,14H,2,4-6,8-9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: CSPRWIRCOUSGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-(2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide
• Synonyms: N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.09
• LOG S: -3.03
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 90.8045 cm^3
• Polarizability: 34.412895 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.004708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9133204
• LogD (pH = 7.4): 0.32937974
• Log P: 0.4052494