methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 365093
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)C(C)C)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1sccc1C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-10(2)16-19-14(23-20-16)9-21(5)8-13-12(4)22-17(18-13)15-11(3)6-7-24-15/h6-7,10H,8-9H2,1-5H3
• InChIKey: KALYMIMIUMSJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: [(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• Synonyms: 1-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6073806
• LogD (pH = 7.4): 3.8185506
• Log P: 3.8220322
• Molar Refractivity: 105.3518 cm^3
• Polarizability: 35.997917 Å^3
• Polar Surface Area: 68.19 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: 3.39
• LOG S: -3.61
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 6