3-(2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 464748
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1CCn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)18-12-14(20-25-18)15-7-5-9-21(15)10-11-22-16-6-3-4-8-17(16)24-19(22)23/h3-4,6,8,12-13,15H,5,7,9-11H2,1-2H3
• InChIKey: VCOYBHYJODLHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.575134
• LogD (pH = 7.4): 2.9425757
• Log P: 3.089638
• Molar Refractivity: 94.3632 cm^3
• Polarizability: 36.184605 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -3.03
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 5