2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 701317
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: s1c(nnc1C(CCC)C)NC(=O)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)Cc1ccc2c(c1)NC(=O)CO2)C
• InChI: InChI=1S/C17H20N4O3S/c1-3-4-10(2)16-20-21-17(25-16)19-14(22)8-11-5-6-13-12(7-11)18-15(23)9-24-13/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,23)(H,19,21,22)
• InChIKey: ZPFITKYDCMUGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.371697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.541678
• LogD (pH = 7.4): 2.5412443
• Log P: 2.5416844
• Molar Refractivity: 98.0586 cm^3
• Polarizability: 35.75756 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -3.78
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6