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

• ChemBase ID: 847237
• Molecular Formular: C14H16N4O2S2
• Molecular Mass: 336.43244
• Monoisotopic Mass: 336.07146777
• SMILES: s1c(nnc1N)SCC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C14H16N4O2S2/c15-13-17-18-14(22-13)21-8-12(19)16-7-11-10-4-2-1-3-9(10)5-6-20-11/h1-4,11H,5-8H2,(H2,15,17)(H,16,19)
• InChIKey: XCKCNCATIPLLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2766175
• LogD (pH = 7.4): 1.2766191
• Log P: 1.2766192
• Molar Refractivity: 89.3821 cm^3
• Polarizability: 33.25224 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: 1.64
• LOG S: -3.05
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5