methyl 4-(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase ID: 822112
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1c(noc1CN(C1c2c(CCC1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H23N3O3/c1-25(19-9-5-7-15-6-3-4-8-18(15)19)14-20-23-21(24-28-20)16-10-12-17(13-11-16)22(26)27-2/h3-4,6,8,10-13,19H,5,7,9,14H2,1-2H3
• InChIKey: LFEOJUDKGUGGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• Synonyms: methyl 4-(5-{[methyl(1,2,3,4-tetrahydro-1-naphthalenyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8524745
• LogD (pH = 7.4): 4.5378227
• Log P: 4.961729
• Molar Refractivity: 118.7746 cm^3
• Polarizability: 41.49408 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.14
• LOG S: -3.94
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5