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

• ChemBase ID: 515743
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H17N5O3S/c1-10-21-22-9-12(19-17(22)26-10)8-18-16(23)11-3-4-13-14(7-11)25-15(20-13)5-6-24-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,23)
• InChIKey: PXBJYQVXHNDWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3168972
• LogD (pH = 7.4): 1.3185773
• Log P: 1.3185989
• Molar Refractivity: 116.3739 cm^3
• Polarizability: 36.82337 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.51
• LOG S: -4.57
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5