N-(furan-2-ylmethyl)-5-{1-[(2-hydroxyphenyl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 844427
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: s1c(C2N(Cc3c(O)cccc3)CCC2)ccc1C(=O)NCc1occc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccccc1O)NCc1ccco1
• InChI: InChI=1S/C21H22N2O3S/c24-18-8-2-1-5-15(18)14-23-11-3-7-17(23)19-9-10-20(27-19)21(25)22-13-16-6-4-12-26-16/h1-2,4-6,8-10,12,17,24H,3,7,11,13-14H2,(H,22,25)
• InChIKey: XBOOBTDCWWKXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-{1-[(2-hydroxyphenyl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-{1-[(2-hydroxyphenyl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(2-furylmethyl)-5-[1-(2-hydroxybenzyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.159927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7405929
• LogD (pH = 7.4): 2.4245086
• Log P: 3.0139709
• Molar Refractivity: 106.058 cm^3
• Polarizability: 40.33585 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -4.27
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6