5-[1-(1-benzothiophene-5-carbonyl)pyrrolidin-2-yl]-3-methyl-1,2-oxazole

• ChemBase ID: 623259
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H16N2O2S/c1-11-9-15(21-18-11)14-3-2-7-19(14)17(20)13-4-5-16-12(10-13)6-8-22-16/h4-6,8-10,14H,2-3,7H2,1H3
• InChIKey: KNYUPLLNVDQQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-benzothiophene-5-carbonyl)pyrrolidin-2-yl]-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-[1-(1-benzothiophene-5-carbonyl)pyrrolidin-2-yl]-3-methyl-1,2-oxazole
• Synonyms: 5-[1-(1-benzothien-5-ylcarbonyl)-2-pyrrolidinyl]-3-methylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7532132
• LogD (pH = 7.4): 2.7532172
• Log P: 2.7532175
• Molar Refractivity: 86.0047 cm^3
• Polarizability: 33.29641 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.98
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2