1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(furan-2-carbonyl)piperazine

• ChemBase ID: 828846
• Molecular Formular: C19H17ClN4O5
• Molecular Mass: 416.81508
• Monoisotopic Mass: 416.08874734
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H17ClN4O5/c20-13-8-14(11-21-10-13)28-12-15-9-16(22-29-15)18(25)23-3-5-24(6-4-23)19(26)17-2-1-7-27-17/h1-2,7-11H,3-6,12H2
• InChIKey: CKJZFUISHRYXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(furan-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(furan-2-carbonyl)piperazine
• Synonyms: 1-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-4-(2-furoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.88224924
• LogD (pH = 7.4): 0.88323164
• Log P: 0.8832442
• Molar Refractivity: 102.9837 cm^3
• Polarizability: 38.41489 Å^3
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.06
• LOG S: -3.31
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 5