3-[(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 712899
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)Cc1c(nns1)C(C)C
• Canonical SMILES: CC(c1nnsc1Cn1nnc(c1)Cn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C16H16N6O2S/c1-10(2)15-14(25-20-18-15)9-21-7-11(17-19-21)8-22-12-5-3-4-6-13(12)24-16(22)23/h3-7,10H,8-9H2,1-2H3
• InChIKey: XHWYCBBMCSPGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-({1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2-one
• Synonyms: 3-({1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8691602
• LogD (pH = 7.4): 2.8691642
• Log P: 2.8691645
• Molar Refractivity: 103.2185 cm^3
• Polarizability: 34.494087 Å^3
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.05
• LOG S: -3.55
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 5