3-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 439341
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1CCn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C18H21N3O3/c1-12-17(13(2)24-19-12)15-7-5-9-20(15)10-11-21-14-6-3-4-8-16(14)23-18(21)22/h3-4,6,8,15H,5,7,9-11H2,1-2H3
• InChIKey: PSNJJAMXUMRGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47510928
• LogD (pH = 7.4): 1.2976424
• Log P: 2.0998518
• Molar Refractivity: 90.4062 cm^3
• Polarizability: 34.26971 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -2.57
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 4