2-(3-chlorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

• ChemBase ID: 676539
• Molecular Formular: C15H17ClN2O
• Molecular Mass: 276.76128
• Monoisotopic Mass: 276.10294085
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCCC1
• InChI: InChI=1S/C15H17ClN2O/c1-11-14(10-18-7-2-3-8-18)17-15(19-11)12-5-4-6-13(16)9-12/h4-6,9H,2-3,7-8,10H2,1H3
• InChIKey: QYKNYGFGNHALOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• IUPAC Traditional name: 2-(3-chlorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• Synonyms: 2-(3-chlorophenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62905735
• LogD (pH = 7.4): 2.4000635
• Log P: 3.1721795
• Molar Refractivity: 87.385 cm^3
• Polarizability: 30.2127 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -3.28
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3