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

• ChemBase ID: 638791
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1(O)CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-23(13-16-8-4-2-5-9-16)14-17-12-18(22-26-17)19(24)21-15-20(25)10-6-3-7-11-20/h2,4-5,8-9,12,25H,3,6-7,10-11,13-15H2,1H3,(H,21,24)
• InChIKey: ZFIBPRFUEFHFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8522797
• LogD (pH = 7.4): 2.2541072
• Log P: 2.4167662
• Molar Refractivity: 101.332 cm^3
• Polarizability: 38.58111 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -3.02
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7