N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 714254
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H22ClN3O3/c1-12(2)17-10-16(22-26-17)19(25)21-15-9-18(24)23(11-15)7-6-13-4-3-5-14(20)8-13/h3-5,8,10,12,15H,6-7,9,11H2,1-2H3,(H,21,25)
• InChIKey: BGEBTIRSQSWEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-isopropylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.497568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.745841
• LogD (pH = 7.4): 2.7458382
• Log P: 2.745841
• Molar Refractivity: 99.5216 cm^3
• Polarizability: 37.649662 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.71
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6