2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide

• ChemBase ID: 716785
• Molecular Formular: C14H16N4O2S2
• Molecular Mass: 336.43244
• Monoisotopic Mass: 336.07146777
• SMILES: s1c(nnc1N)SCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H16N4O2S2/c15-13-17-18-14(22-13)21-8-12(19)16-6-9-5-10-3-1-2-4-11(10)20-7-9/h1-4,9H,5-8H2,(H2,15,17)(H,16,19)
• InChIKey: NZDAMVZGNRLDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.287924
• LogD (pH = 7.4): 1.2879256
• Log P: 1.2879257
• Molar Refractivity: 89.2182 cm^3
• Polarizability: 33.3164 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.44
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5