N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 517296
• Molecular Formular: C15H17N3O3S2
• Molecular Mass: 351.44378
• Monoisotopic Mass: 351.07113342
• SMILES: s1c(nnc1C)SCCCNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N3O3S2/c1-10-17-18-15(23-10)22-8-4-7-16-14(19)13-9-20-11-5-2-3-6-12(11)21-13/h2-3,5-6,13H,4,7-9H2,1H3,(H,16,19)
• InChIKey: OMAKHLLWJCNAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5615295
• LogD (pH = 7.4): 1.5615302
• Log P: 1.561532
• Molar Refractivity: 90.5719 cm^3
• Polarizability: 34.634335 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.42
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6