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

• ChemBase ID: 864173
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S/c1-11-19-20-16(24-11)18-15(22)13-5-3-4-12(8-13)9-21(2)10-14-6-7-17-23-14/h3-8H,9-10H2,1-2H3,(H,18,20,22)
• InChIKey: BIAROSKDLUXAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.675859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18824123
• LogD (pH = 7.4): 1.4793332
• Log P: 1.5979079
• Molar Refractivity: 95.3115 cm^3
• Polarizability: 34.29772 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.03
• LOG S: -2.58
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6