3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 566119
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H26N2O2/c1-3-11-20(12-4-2)13-7-8-14-21(20)15-16-22-17-9-5-6-10-18(17)24-19(22)23/h3-6,9-10H,1-2,7-8,11-16H2
• InChIKey: LPLNYWGCVFUDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-[2-(2,2-diallylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6964327
• LogD (pH = 7.4): 1.9610459
• Log P: 4.0880613
• Molar Refractivity: 96.9364 cm^3
• Polarizability: 37.569084 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.46
• LOG S: -4.38
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 7