5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 431765
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1OCCOC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1COCCO1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-21(11-14-5-3-2-4-6-14)12-15-9-17(20-25-15)18(22)19-10-16-13-23-7-8-24-16/h2-6,9,16H,7-8,10-13H2,1H3,(H,19,22)
• InChIKey: NUWXDHXKROQNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.184744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38637012
• LogD (pH = 7.4): 1.0154601
• Log P: 1.17812
• Molar Refractivity: 93.9241 cm^3
• Polarizability: 35.69218 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -3.08
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 7