4-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase ID: 772836
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: n1c(noc1C)CN(Cc1ccc(C(=O)Nc2ncns2)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cc1)C(=O)Nc1ncns1
• InChI: InChI=1S/C16H18N6O2S/c1-3-22(9-14-19-11(2)24-21-14)8-12-4-6-13(7-5-12)15(23)20-16-17-10-18-25-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,18,20,23)
• InChIKey: CQMIQAWRZCSQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 4-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• Synonyms: 4-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-1,2,4-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.468921
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9228301
• LogD (pH = 7.4): 2.3417811
• Log P: 2.3512454
• Molar Refractivity: 98.5579 cm^3
• Polarizability: 35.30493 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.19
• LOG S: -2.83
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7