1-{4-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 576300
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CCOC)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C16H19N3O4S/c1-10(20)13-8-11(9-24-13)16(21)19-6-3-4-12(19)15-17-14(18-23-15)5-7-22-2/h8-9,12H,3-7H2,1-2H3/t12-/m0/s1
• InChIKey: YCTWJWRWPINGTC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-[4-({(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}carbonyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763083
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3402145
• LogD (pH = 7.4): 1.3402145
• Log P: 1.3402146
• Molar Refractivity: 89.8417 cm^3
• Polarizability: 33.210648 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.24
• LOG S: -2.85
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6