2-(2-methoxyethyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 335988
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: n12c(nnc1cccc2)CNC(=O)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1nnc2n1cccc2
• InChI: InChI=1S/C18H17N5O3/c1-25-9-7-17-20-13-6-5-12(10-14(13)26-17)18(24)19-11-16-22-21-15-4-2-3-8-23(15)16/h2-6,8,10H,7,9,11H2,1H3,(H,19,24)
• InChIKey: JMVMKNVFLNHSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.319679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20351139
• LogD (pH = 7.4): 0.20362768
• Log P: 0.20362921
• Molar Refractivity: 96.3259 cm^3
• Polarizability: 36.32677 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: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -4.01
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6