ethyl 2-[4-(1-methyl-1H-imidazole-5-carbonyl)morpholin-3-yl]acetate

• ChemBase ID: 852915
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)n(cnc1)C
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1cncn1C
• InChI: InChI=1S/C13H19N3O4/c1-3-20-12(17)6-10-8-19-5-4-16(10)13(18)11-7-14-9-15(11)2/h7,9-10H,3-6,8H2,1-2H3
• InChIKey: QDSCATYJYGCBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(1-methyl-1H-imidazole-5-carbonyl)morpholin-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(3-methylimidazole-4-carbonyl)morpholin-3-yl]acetate
• Synonyms: ethyl {4-[(1-methyl-1H-imidazol-5-yl)carbonyl]-3-morpholinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.75421005
• LogD (pH = 7.4): -0.64632684
• Log P: -0.6445899
• Molar Refractivity: 71.7052 cm^3
• Polarizability: 27.31779 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.04
• LOG S: -0.56
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3