N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 480901
• Molecular Formular: C20H23N3O4S
• Molecular Mass: 401.47932
• Monoisotopic Mass: 401.14092723
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC1CCCO1
• InChI: InChI=1S/C20H23N3O4S/c1-3-23(10-15-5-4-8-25-15)20(24)17-11-27-19(22-17)12-26-14-6-7-18-16(9-14)21-13(2)28-18/h6-7,9,11,15H,3-5,8,10,12H2,1-2H3
• InChIKey: UTZGBGUBIVQCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.274467
• LogD (pH = 7.4): 2.2775958
• Log P: 2.2776358
• Molar Refractivity: 104.1847 cm^3
• Polarizability: 41.196365 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.36
• LOG S: -2.43
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7