2-(morpholin-4-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide

• ChemBase ID: 498213
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(c(snn1)CNC(=O)c1c(N2CCOCC2)cccc1)C(C)C
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-12(2)16-15(24-20-19-16)11-18-17(22)13-5-3-4-6-14(13)21-7-9-23-10-8-21/h3-6,12H,7-11H2,1-2H3,(H,18,22)
• InChIKey: BPQAKRBLOFLMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.757647
• LogD (pH = 7.4): 2.757648
• Log P: 2.757648
• Molar Refractivity: 96.0238 cm^3
• Polarizability: 35.474773 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.35
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5