(1,3-benzothiazol-2-ylmethyl)({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase ID: 369268
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: n1c(oc(c1CN(Cc1nc2c(s1)cccc2)C)C)c1occc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccco1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H17N3O2S/c1-12-14(20-18(23-12)15-7-5-9-22-15)10-21(2)11-17-19-13-6-3-4-8-16(13)24-17/h3-9H,10-11H2,1-2H3
• InChIKey: TWJRWOBEAIVGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-benzothiazol-2-ylmethyl)({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC Traditional name: (1,3-benzothiazol-2-ylmethyl)({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• Synonyms: (1,3-benzothiazol-2-ylmethyl){[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.165287 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4296057
• LogD (pH = 7.4): 3.137104
• Log P: 3.1604495
• Molar Refractivity: 102.4404 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -3.07