2-(2-methoxyethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 711149
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H21N5O3/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/h5-6,10H,2-4,7-9,11H2,1H3,(H,19,24)
• InChIKey: DJJBTZZFJKFEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.298752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31678256
• LogD (pH = 7.4): 0.3171631
• Log P: 0.317168
• Molar Refractivity: 96.236 cm^3
• Polarizability: 36.67471 Å^3
• Polar Surface Area: 95.07 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: 0.48
• LOG S: -2.2
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6