N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 666373
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c(N2CCCC2)cccc1)C(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)CNC(=O)c1ccccc1N1CCCC1)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)16-11-14(23-20-16)12-19-18(22)15-7-3-4-8-17(15)21-9-5-6-10-21/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,19,22)
• InChIKey: TXNALAUQFPCOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• Synonyms: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-2-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1155057
• LogD (pH = 7.4): 3.125106
• Log P: 3.1252298
• Molar Refractivity: 91.5444 cm^3
• Polarizability: 34.520348 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.03
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 5