4-(hydroxymethyl)-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 760785
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H18N2O3S/c1-9-12(7-18)14(17-20-9)15(19)16-6-10-8-21-13-5-3-2-4-11(10)13/h8,18H,2-7H2,1H3,(H,16,19)
• InChIKey: IOJGDSUOKKDIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 4-(hydroxymethyl)-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 4-(hydroxymethyl)-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.319778
• LogD (pH = 7.4): 2.319772
• Log P: 2.3197782
• Molar Refractivity: 82.2074 cm^3
• Polarizability: 30.01995 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -2.67
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4