N-(1-benzothiophen-5-ylmethyl)-2-(pyrrolidin-3-yl)acetamide

• ChemBase ID: 721705
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c12c(scc1)ccc(c2)CNC(=O)CC1CNCC1
• Canonical SMILES: O=C(CC1CNCC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H18N2OS/c18-15(8-12-3-5-16-9-12)17-10-11-1-2-14-13(7-11)4-6-19-14/h1-2,4,6-7,12,16H,3,5,8-10H2,(H,17,18)
• InChIKey: IUYPLZFVHFXWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-2-(pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-2-(pyrrolidin-3-yl)acetamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-2-pyrrolidin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5212562
• LogD (pH = 7.4): -1.4288398
• Log P: 1.7194501
• Molar Refractivity: 77.644 cm^3
• Polarizability: 31.392448 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.94
• LOG S: -3.71
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4