2-butyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 686693
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1cc2nc(oc2cc1)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H19N5O2S/c1-3-4-5-16-21-14-8-12(6-7-15(14)25-16)17(24)19-9-13-10-23-18(20-13)26-11(2)22-23/h6-8,10H,3-5,9H2,1-2H3,(H,19,24)
• InChIKey: SRHSSWSNNRIKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.261648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8436801
• LogD (pH = 7.4): 2.8453593
• Log P: 2.8453808
• Molar Refractivity: 119.05 cm^3
• Polarizability: 37.933372 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.83
• LOG S: -5.64
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4