N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 407309
• Molecular Formular: C18H14N4O2S
• Molecular Mass: 350.39436
• Monoisotopic Mass: 350.08374671
• SMILES: c1(c2c(no1)cccc2)C(=O)Nc1sc(nn1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cc1nnc(s1)NC(=O)c1onc2c1cccc2
• InChI: InChI=1S/C18H14N4O2S/c1-11-6-2-3-7-12(11)10-15-20-21-18(25-15)19-17(23)16-13-8-4-5-9-14(13)22-24-16/h2-9H,10H2,1H3,(H,19,21,23)
• InChIKey: VYLAUEYZJAGHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,1-benzoxazole-3-carboxamide
• Synonyms: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.569599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6516256
• LogD (pH = 7.4): 3.4450705
• Log P: 3.6551263
• Molar Refractivity: 97.9975 cm^3
• Polarizability: 36.50427 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -4.43
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4