3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-4H-chromen-4-one

• ChemBase ID: 776289
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1coc2c(c1=O)cccc2)Cc1snnc1C
• InChI: InChI=1S/C15H15N3O2S/c1-10-14(21-17-16-10)8-18(2)7-11-9-20-13-6-4-3-5-12(13)15(11)19/h3-6,9H,7-8H2,1-2H3
• InChIKey: JWCNHTPKTVZWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)chromen-4-one
• Synonyms: 3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6611806
• LogD (pH = 7.4): 2.061557
• Log P: 2.0700266
• Molar Refractivity: 82.4329 cm^3
• Polarizability: 30.958796 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -1.34
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4