methyl 2-({5-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-2-yl]thiophen-2-yl}formamido)acetate

• ChemBase ID: 527884
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NCC(=O)OC)cc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H22N2O5S/c1-11-9-13(12(2)26-11)19(24)21-8-4-5-14(21)15-6-7-16(27-15)18(23)20-10-17(22)25-3/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,23)
• InChIKey: XFQQPLROQKGXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({5-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-2-yl]thiophen-2-yl}formamido)acetate
• IUPAC Traditional name: methyl 2-({5-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-2-yl]thiophen-2-yl}formamido)acetate
• Synonyms: methyl N-({5-[1-(2,5-dimethyl-3-furoyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.866632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7441585
• LogD (pH = 7.4): 1.7441585
• Log P: 1.7441586
• Molar Refractivity: 101.0692 cm^3
• Polarizability: 37.724846 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.88
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6