5-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 679618
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCC1(O)CNCCOC1)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNCC1(O)CNCCOC1)cc2)C
• InChI: InChI=1S/C16H24N4O3/c1-19-13-4-3-12(7-14(13)20(2)15(19)21)8-18-10-16(22)9-17-5-6-23-11-16/h3-4,7,17-18,22H,5-6,8-11H2,1-2H3
• InChIKey: POLUPOUBJJIFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301442
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.425623
• LogD (pH = 7.4): -2.7570837
• Log P: -0.4957131
• Molar Refractivity: 87.1256 cm^3
• Polarizability: 33.980507 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.36
• LOG S: -1.33
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 4