3,5-dimethyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase ID: 513698
• Molecular Formular: C17H17N3O2S2
• Molecular Mass: 359.46578
• Monoisotopic Mass: 359.0762188
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1csc(n1)c1cccs1
• InChI: InChI=1S/C17H17N3O2S2/c1-10-15(11(2)22-19-10)13-5-3-7-20(13)17(21)12-9-24-16(18-12)14-6-4-8-23-14/h4,6,8-9,13H,3,5,7H2,1-2H3
• InChIKey: NHBAIRYROKCZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• Synonyms: 3,5-dimethyl-4-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2-pyrrolidinyl)isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0032737
• LogD (pH = 7.4): 3.0033138
• Log P: 3.0033143
• Molar Refractivity: 104.7647 cm^3
• Polarizability: 35.70087 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -3.4
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3