3-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 794626
• Molecular Formular: C19H19ClN4O5
• Molecular Mass: 418.83096
• Monoisotopic Mass: 418.10439741
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C19H19ClN4O5/c1-11-18(23-29-21-11)16-4-3-7-24(16)19(25)15-9-13(28-22-15)10-27-17-6-5-12(26-2)8-14(17)20/h5-6,8-9,16H,3-4,7,10H2,1-2H3
• InChIKey: ILGOIXBSZGBGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0987246
• LogD (pH = 7.4): 2.0987246
• Log P: 2.0987246
• Molar Refractivity: 104.5599 cm^3
• Polarizability: 38.986954 Å^3
• Polar Surface Area: 103.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.49
• LOG S: -4.13
• Polar Surface Area: 103.72 Å^2
• Rotatable Bonds: 5