N-(2-hydroxyethyl)-5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 575669
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: N1(C(=O)Cc2cn(cc2)C)C(c2sc(C(=O)NCCO)cc2)CCC1
• Canonical SMILES: OCCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C18H23N3O3S/c1-20-9-6-13(12-20)11-17(23)21-8-2-3-14(21)15-4-5-16(25-15)18(24)19-7-10-22/h4-6,9,12,14,22H,2-3,7-8,10-11H2,1H3,(H,19,24)
• InChIKey: BOJVFKPDBWKLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-{1-[2-(1-methylpyrrol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1745366
• LogD (pH = 7.4): 1.1745365
• Log P: 1.1745366
• Molar Refractivity: 97.4019 cm^3
• Polarizability: 36.7723 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.79
• LOG S: -3.36
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6