2-(1H-imidazol-1-yl)-1-{3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]morpholin-4-yl}ethan-1-one

• ChemBase ID: 322809
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: N1(C(=O)Cn2cncc2)C(CC(=O)N2CCN(CCC2)C)COCC1
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC1COCCN1C(=O)Cn1ccnc1
• InChI: InChI=1S/C17H27N5O3/c1-19-4-2-5-21(8-7-19)16(23)11-15-13-25-10-9-22(15)17(24)12-20-6-3-18-14-20/h3,6,14-15H,2,4-5,7-13H2,1H3
• InChIKey: WZBNYXDDLHPOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-{3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]morpholin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-{3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]morpholin-4-yl}ethanone
• Synonyms: 1-{[4-(1H-imidazol-1-ylacetyl)-3-morpholinyl]acetyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.743439
• LogD (pH = 7.4): -2.5096674
• Log P: -1.6994038
• Molar Refractivity: 93.6695 cm^3
• Polarizability: 36.14971 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.63
• LOG S: -2.52
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4