2-(2-methoxyethoxy)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 611215
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: N1(C(=O)COCCOC)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: COCCOCC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H25N3O3/c1-14-12-15(4-5-17-14)18-6-3-7-19(9-8-18)16(20)13-22-11-10-21-2/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: QPRQJYPTKJUXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethoxy)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methoxyethoxy)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-[(2-methoxyethoxy)acetyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.807518
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5400726
• LogD (pH = 7.4): -1.3451253
• Log P: -0.09213598
• Molar Refractivity: 85.6048 cm^3
• Polarizability: 32.62925 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.64
• LOG S: -1.99
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6