5-[1-(4-oxo-4H-chromene-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 367952
• Molecular Formular: C19H16N2O4S
• Molecular Mass: 368.40634
• Monoisotopic Mass: 368.083078
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C19H16N2O4S/c20-18(23)17-8-7-16(26-17)12-5-3-9-21(12)19(24)15-10-13(22)11-4-1-2-6-14(11)25-15/h1-2,4,6-8,10,12H,3,5,9H2,(H2,20,23)
• InChIKey: CWELAHUXTQKFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-oxo-4H-chromene-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(4-oxochromene-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-{1-[(4-oxo-4H-chromen-2-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3909855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0235152
• LogD (pH = 7.4): 2.0235155
• Log P: 2.0235152
• Molar Refractivity: 97.7852 cm^3
• Polarizability: 36.45584 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.84
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 3