1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 740987
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c24-17(13-23-16-6-2-1-5-15(16)20-18(23)25)21-8-4-10-26-14(11-21)12-22-9-3-7-19-22/h1-3,5-7,9,14H,4,8,10-13H2,(H,20,25)
• InChIKey: DUVMWLUMNNCGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8728895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43948004
• LogD (pH = 7.4): 0.43960586
• Log P: 0.43960887
• Molar Refractivity: 107.4134 cm^3
• Polarizability: 36.114517 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.42
• Polar Surface Area: 85.15 Å^2
• Rotatable Bonds: 4