N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 417302
• Molecular Formular: C16H19N3O2S2
• Molecular Mass: 349.47096
• Monoisotopic Mass: 349.09186886
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2c(OCCC2)cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H19N3O2S2/c1-11-18-19-16(23-11)22-9-3-7-17-15(20)13-5-6-14-12(10-13)4-2-8-21-14/h5-6,10H,2-4,7-9H2,1H3,(H,17,20)
• InChIKey: LYVYHBCHCQQKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}chromane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.342826
• LogD (pH = 7.4): 2.3428288
• Log P: 2.3428288
• Molar Refractivity: 95.4146 cm^3
• Polarizability: 35.467125 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.78
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6