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

• ChemBase ID: 846832
• Molecular Formular: C18H16FN3OS
• Molecular Mass: 341.4025432
• Monoisotopic Mass: 341.09981137
• SMILES: c1(nnc(s1)C)c1c(c2c3c(cc(c2)F)CC(O3)CN)cccc1
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccccc1c1nnc(s1)C)F
• InChI: InChI=1S/C18H16FN3OS/c1-10-21-22-18(24-10)15-5-3-2-4-14(15)16-8-12(19)6-11-7-13(9-20)23-17(11)16/h2-6,8,13H,7,9,20H2,1H3
• InChIKey: TXIIQAOSTKOCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13444203
• LogD (pH = 7.4): 0.95089394
• Log P: 2.8310547
• Molar Refractivity: 103.6769 cm^3
• Polarizability: 36.796524 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -3.0
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3