2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 521746
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H23N5O3/c29-23(27(13-18-7-5-11-30-18)12-17-6-3-4-10-24-17)20-15-31-22(26-20)14-28-16-25-19-8-1-2-9-21(19)28/h1-4,6,8-10,15-16,18H,5,7,11-14H2
• InChIKey: NWRPOGZTALPNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-(1H-benzimidazol-1-ylmethyl)-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6181266
• LogD (pH = 7.4): 1.9077079
• Log P: 1.9134154
• Molar Refractivity: 113.2022 cm^3
• Polarizability: 44.52863 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.31
• LOG S: -3.61
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 7