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

• ChemBase ID: 862424
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(OC)CC
• Canonical SMILES: CCC(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)OC
• InChI: InChI=1S/C18H21N3O4S/c1-4-12(23-3)8-19-18(22)15-9-25-17(21-15)10-24-13-5-6-16-14(7-13)20-11(2)26-16/h5-7,9,12H,4,8,10H2,1-3H3,(H,19,22)
• InChIKey: YIAVXXVESRCDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.18465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1675158
• LogD (pH = 7.4): 2.1706383
• Log P: 2.1706848
• Molar Refractivity: 96.271 cm^3
• Polarizability: 38.246647 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.91
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8