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

• ChemBase ID: 703295
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCCOC(C1)Cn1cccn1)cccc2
• InChI: InChI=1S/C18H22N4O3/c23-18-22(16-5-1-2-6-17(16)25-18)11-10-20-8-4-12-24-15(13-20)14-21-9-3-7-19-21/h1-3,5-7,9,15H,4,8,10-14H2
• InChIKey: XSAPLOCQCJUHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2067611
• LogD (pH = 7.4): 0.5648623
• Log P: 1.3451445
• Molar Refractivity: 104.0017 cm^3
• Polarizability: 35.869873 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -2.72
• Polar Surface Area: 65.43 Å^2
• Rotatable Bonds: 5