5-{4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]phenyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 864857
• Molecular Formular: C17H15FN4OS
• Molecular Mass: 342.3906032
• Monoisotopic Mass: 342.09506034
• SMILES: s1c(nnc1N)c1ccc(c2c3c(cc(c2)F)CC(O3)CN)cc1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(cc1)c1nnc(s1)N
• InChI: InChI=1S/C17H15FN4OS/c18-12-5-11-6-13(8-19)23-15(11)14(7-12)9-1-3-10(4-2-9)16-21-22-17(20)24-16/h1-5,7,13H,6,8,19H2,(H2,20,22)
• InChIKey: LGBFGEFQRGSXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]phenyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]phenyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]phenyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 36.164433 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.859208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4021835
• LogD (pH = 7.4): 0.68315333
• Log P: 2.563314
• Molar Refractivity: 103.4099 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -2.72