methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 441716
• Molecular Formular: C21H21N5O2S
• Molecular Mass: 407.48874
• Monoisotopic Mass: 407.14159594
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C21H21N5O2S/c1-14-18(23-21(27-14)16-4-6-17(29-3)7-5-16)12-26(2)13-19-24-20(25-28-19)15-8-10-22-11-9-15/h4-11H,12-13H2,1-3H3
• InChIKey: RXXDMAJWTSHNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: N-methyl-1-{5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2936363
• LogD (pH = 7.4): 3.7535732
• Log P: 3.7641215
• Molar Refractivity: 135.608 cm^3
• Polarizability: 44.364914 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.38
• LOG S: -3.59
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6