3-{2-[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 784462
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1occc1)C(C(C)C)C
• Canonical SMILES: CC(C(N(Cc1ccco1)CCn1c(=O)oc2c1cccc2)C)C
• InChI: InChI=1S/C19H24N2O3/c1-14(2)15(3)20(13-16-7-6-12-23-16)10-11-21-17-8-4-5-9-18(17)24-19(21)22/h4-9,12,14-15H,10-11,13H2,1-3H3
• InChIKey: RDHRTFFAKMAVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[(1,2-dimethylpropyl)(2-furylmethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48581657
• LogD (pH = 7.4): 2.10259
• Log P: 3.6599352
• Molar Refractivity: 92.5657 cm^3
• Polarizability: 36.019363 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -4.21
• Polar Surface Area: 51.52 Å^2
• Rotatable Bonds: 7