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

• ChemBase ID: 567629
• Molecular Formular: C21H20FN3O2S
• Molecular Mass: 397.4658032
• Monoisotopic Mass: 397.12602612
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN(Cc1nc2c(s1)cccc2)C)C)F
• InChI: InChI=1S/C21H20FN3O2S/c1-13-18(24-21(27-13)15-10-14(26-3)8-9-16(15)22)11-25(2)12-20-23-17-6-4-5-7-19(17)28-20/h4-10H,11-12H2,1-3H3
• InChIKey: OGCQVYFBRYNWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.7291 cm^3
• Polarizability: 42.45928 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3323405
• LogD (pH = 7.4): 4.0604343
• Log P: 4.0852337

供应商提供(Chembridge)

• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 4.15
• LOG S: -3.99