5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 692727
• Molecular Formular: C11H17N3O5
• Molecular Mass: 271.26978
• Monoisotopic Mass: 271.11682066
• SMILES: c1(c([nH]c(=O)[nH]1)CN(CC1OCCOC1)C)C(=O)O
• Canonical SMILES: CN(Cc1[nH]c(=O)[nH]c1C(=O)O)CC1COCCO1
• InChI: InChI=1S/C11H17N3O5/c1-14(4-7-6-18-2-3-19-7)5-8-9(10(15)16)13-11(17)12-8/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,17)
• InChIKey: MNASIQQPVXTHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• Synonyms: 5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8814287
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8096814
• LogD (pH = 7.4): -4.0904317
• Log P: -3.8073742
• Molar Refractivity: 66.5277 cm^3
• Polarizability: 25.24225 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.14
• LOG S: -2.15
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 5