4-methyl-7-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)-2H-chromen-2-one

• ChemBase ID: 644725
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: n1c(noc1CN(Cc1cc2oc(=O)cc(c2cc1)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1onc(n1)c1ccccc1)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H21N3O3/c1-3-11-26(15-21-24-23(25-29-21)18-7-5-4-6-8-18)14-17-9-10-19-16(2)12-22(27)28-20(19)13-17/h3-10,12-13H,1,11,14-15H2,2H3
• InChIKey: SRVURGFYTXRQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)chromen-2-one
• Synonyms: 7-({allyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-4-methyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8388443
• LogD (pH = 7.4): 4.694414
• Log P: 4.7300596
• Molar Refractivity: 123.5028 cm^3
• Polarizability: 43.009937 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.74
• LOG S: -4.21
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 7