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

• ChemBase ID: 396137
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H21N5O4/c24-16(12-23-17(25)13-27-15-4-1-5-19-18(15)23)21-7-3-9-26-14(10-21)11-22-8-2-6-20-22/h1-2,4-6,8,14H,3,7,9-13H2
• InChIKey: OPUKYRKMDSGUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.197138
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7557248
• LogD (pH = 7.4): -0.7553397
• Log P: -0.7553348
• Molar Refractivity: 106.4003 cm^3
• Polarizability: 36.663074 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.38
• LOG S: -2.89
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4