methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 502397
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: n1c(noc1CN(Cc1n(c2nccs2)ccc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cccn1c1nccs1)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C19H19N5OS/c1-14-5-3-6-15(11-14)18-21-17(25-22-18)13-23(2)12-16-7-4-9-24(16)19-20-8-10-26-19/h3-11H,12-13H2,1-2H3
• InChIKey: SVGJBCWAKLEJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3393912
• LogD (pH = 7.4): 4.4583817
• Log P: 4.531676
• Molar Refractivity: 123.9203 cm^3
• Polarizability: 39.20623 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.24
• LOG S: -3.63
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6