2-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-(quinolin-8-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 380441
• Molecular Formular: C23H19N5O2
• Molecular Mass: 397.42926
• Monoisotopic Mass: 397.15387487
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1nccc2)C)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C23H19N5O2/c1-27(12-17-7-4-6-16-8-5-11-24-22(16)17)23(29)19-14-30-21(26-19)13-28-15-25-18-9-2-3-10-20(18)28/h2-11,14-15H,12-13H2,1H3
• InChIKey: MHZCVRCYLKOCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-(quinolin-8-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-(quinolin-8-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-(8-quinolinylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4940863
• LogD (pH = 7.4): 2.782983
• Log P: 2.7886815
• Molar Refractivity: 111.5479 cm^3
• Polarizability: 44.721195 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.96
• LOG S: -4.17
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5