3-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 546651
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C15H18N2O2/c1-12-6-8-16(9-7-12)10-11-17-13-4-2-3-5-14(13)19-15(17)18/h2-6H,7-11H2,1H3
• InChIKey: SWOPFGLQKJFISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,3-benzoxazol-2-one
• Synonyms: 3-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)ethyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24575841
• LogD (pH = 7.4): 1.5001389
• Log P: 2.1020503
• Molar Refractivity: 74.7858 cm^3
• Polarizability: 28.592371 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -2.64
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 3