3-(2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 497327
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(Cc1onc(n1)c1ccccc1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c1-2-12-24(13-14-25-17-10-6-7-11-18(17)27-21(25)26)15-19-22-20(23-28-19)16-8-4-3-5-9-16/h2-11H,1,12-15H2
• InChIKey: IPFQOHQHFGVTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{allyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8776271
• LogD (pH = 7.4): 3.8220868
• Log P: 3.8676717
• Molar Refractivity: 116.5287 cm^3
• Polarizability: 40.618656 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.53
• LOG S: -3.95
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 8