N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 786060
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C15H16N4O2S/c1-7-4-5-10-8(2)12(21-11(10)6-7)13(20)17-9(3)14-18-19-15(16)22-14/h4-6,9H,1-3H3,(H2,16,19)(H,17,20)
• InChIKey: LOXGOVHGFQRJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.7725 cm^3
• Polarizability: 32.4187 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.053668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1503012
• LogD (pH = 7.4): 2.1503034
• Log P: 2.1503034

供应商提供(Chembridge)

• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -2.88