N-(2,3-dihydro-1H-inden-4-yl)-5-[({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 315063
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n1c(noc1CNCc1sc(nc1)Nc1c2c(CCC2)ccc1)COC
• Canonical SMILES: COCc1noc(n1)CNCc1cnc(s1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H21N5O2S/c1-24-11-16-22-17(25-23-16)10-19-8-13-9-20-18(26-13)21-15-7-3-5-12-4-2-6-14(12)15/h3,5,7,9,19H,2,4,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: BYDMLXBIFMZILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-4-yl)-5-[({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-4-yl)-5-[({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-5-[({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7256634
• LogD (pH = 7.4): 3.1765273
• Log P: 3.1867523
• Molar Refractivity: 100.7727 cm^3
• Polarizability: 37.79547 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.68
• LOG S: -2.34
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 8