4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 629124
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: N1(c2c(OCC1=O)cccn2)CCCN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C20H23ClN4O2/c21-16-4-1-5-17(14-16)24-12-10-23(11-13-24)8-3-9-25-19(26)15-27-18-6-2-7-22-20(18)25/h1-2,4-7,14H,3,8-13,15H2
• InChIKey: YLDCIUZBMJRCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45547974
• LogD (pH = 7.4): 2.079833
• Log P: 2.416354
• Molar Refractivity: 106.3355 cm^3
• Polarizability: 40.56176 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.32
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5