2-cyclopropyl-N-methyl-N-(quinolin-8-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 582045
• Molecular Formular: C22H19N3O2
• Molecular Mass: 357.40516
• Monoisotopic Mass: 357.14772686
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1c3ncccc3ccc1)C)cc2)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H19N3O2/c1-25(13-17-5-2-4-14-6-3-11-23-20(14)17)22(26)16-9-10-18-19(12-16)27-21(24-18)15-7-8-15/h2-6,9-12,15H,7-8,13H2,1H3
• InChIKey: HXFDKTHRCQDMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-methyl-N-(quinolin-8-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-methyl-N-(quinolin-8-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-methyl-N-(8-quinolinylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3858654
• LogD (pH = 7.4): 3.4026282
• Log P: 3.4028466
• Molar Refractivity: 101.9687 cm^3
• Polarizability: 41.298256 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.63
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4