1-(4-hydroxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 577091
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2c(sc1)CCCC2)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H22N2O3S/c23-16-7-5-15(6-8-16)22-11-13(9-19(22)24)20(25)21-10-14-12-26-18-4-2-1-3-17(14)18/h5-8,12-13,23H,1-4,9-11H2,(H,21,25)
• InChIKey: XHTOQCOGVWQLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 1-(4-hydroxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.410061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.883401
• LogD (pH = 7.4): 2.879256
• Log P: 2.883454
• Molar Refractivity: 100.8566 cm^3
• Polarizability: 38.39684 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -4.17
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4