5-{[benzyl(methyl)amino]methyl}-N-{spiro[2.5]octan-1-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 585073
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1C2(C1)CCCCC2
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCC1CC21CCCCC2
• InChI: InChI=1S/C22H29N3O2/c1-25(15-17-8-4-2-5-9-17)16-19-12-20(24-27-19)21(26)23-14-18-13-22(18)10-6-3-7-11-22/h2,4-5,8-9,12,18H,3,6-7,10-11,13-16H2,1H3,(H,23,26)
• InChIKey: XYJBXHVZWKJMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-{spiro[2.5]octan-1-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-{spiro[2.5]octan-1-ylmethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-(spiro[2.5]oct-1-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0569217
• LogD (pH = 7.4): 3.4587798
• Log P: 3.6214526
• Molar Refractivity: 107.1024 cm^3
• Polarizability: 40.90842 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.72
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7