N-(dimethyl-1,2-oxazol-4-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide

• ChemBase ID: 856054
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(NC(=O)c2cc(CN(CC3OCCC3)CC)ccc2)c(onc1C)C
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1c(C)noc1C)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-4-23(13-18-9-6-10-25-18)12-16-7-5-8-17(11-16)20(24)21-19-14(2)22-26-15(19)3/h5,7-8,11,18H,4,6,9-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: FDMAVCCVYRBVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-3-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.758528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18922631
• LogD (pH = 7.4): 1.584324
• Log P: 2.4774013
• Molar Refractivity: 104.3207 cm^3
• Polarizability: 38.66892 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7