{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}methanol

• ChemBase ID: 701976
• Molecular Formular: C18H21ClN2O5
• Molecular Mass: 380.82274
• Monoisotopic Mass: 380.11389946
• SMILES: c1(C(=O)N2C(CO)CCCC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: OCC1CCCCN1C(=O)c1noc(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C18H21ClN2O5/c1-24-13-5-6-17(15(19)8-13)25-11-14-9-16(20-26-14)18(23)21-7-3-2-4-12(21)10-22/h5-6,8-9,12,22H,2-4,7,10-11H2,1H3
• InChIKey: WULWYDLBRUPZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}methanol
• Synonyms: [1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0938635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1748416
• LogD (pH = 7.4): 2.1748416
• Log P: 2.1748416
• Molar Refractivity: 96.3256 cm^3
• Polarizability: 36.738422 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.19
• LOG S: -4.02
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 5