4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 514668
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(C2N(C/C=C/c3ccc(cc3)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H24N2O2/c1-14-19(15(2)23-20-14)18-7-5-13-21(18)12-4-6-16-8-10-17(22-3)11-9-16/h4,6,8-11,18H,5,7,12-13H2,1-3H3/b6-4+
• InChIKey: JTDNEMNMOIDGFP-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-2-yl}-3,5-dimethylisoxazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48582625
• LogD (pH = 7.4): 2.2536561
• Log P: 3.2524016
• Molar Refractivity: 94.3895 cm^3
• Polarizability: 35.46577 Å^3
• Polar Surface Area: 38.5 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -3.13
• Polar Surface Area: 38.5 Å^2