N'-[2-(dimethylamino)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[(5-methylthiophen-2-yl)methyl]ethanediamide

• ChemBase ID: 674715
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: C(=O)(C(=O)N(Cc1sc(cc1)C)CCN(C)C)Nc1noc(c1)C
• Canonical SMILES: CN(CCN(C(=O)C(=O)Nc1noc(c1)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-9-14(18-23-11)17-15(21)16(22)20(8-7-19(3)4)10-13-6-5-12(2)24-13/h5-6,9H,7-8,10H2,1-4H3,(H,17,18,21)
• InChIKey: BVHMFKZLYLOHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(dimethylamino)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[(5-methylthiophen-2-yl)methyl]ethanediamide
• IUPAC Traditional name: N'-[2-(dimethylamino)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[(5-methylthiophen-2-yl)methyl]ethanediamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N'-(5-methylisoxazol-3-yl)-N-[(5-methyl-2-thienyl)methyl]ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.26119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33447555
• LogD (pH = 7.4): 1.4387412
• Log P: 2.271384
• Molar Refractivity: 95.8146 cm^3
• Polarizability: 34.9836 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.25
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7