N-(dimethyl-1,2-oxazol-4-yl)-5-{1-[(2E)-hex-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 455071
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: c1(NC(=O)c2sc(cc2)C2N(C/C=C/CCC)CCC2)c(onc1C)C
• Canonical SMILES: CCC/C=C/CN1CCCC1c1ccc(s1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O2S/c1-4-5-6-7-12-23-13-8-9-16(23)17-10-11-18(26-17)20(24)21-19-14(2)22-25-15(19)3/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,21,24)/b7-6+
• InChIKey: MZCFZWOZKRWDAK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-5-{1-[(2E)-hex-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-5-{1-[(2E)-hex-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(3,5-dimethyl-4-isoxazolyl)-5-{1-[(2E)-2-hexen-1-yl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.970603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9494152
• LogD (pH = 7.4): 3.6599534
• Log P: 3.949938
• Molar Refractivity: 109.2408 cm^3
• Polarizability: 40.095142 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.86
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7