N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-3-carboxamide

• ChemBase ID: 431214
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)C1CNCC1
• Canonical SMILES: CCNC(=O)c1c(NC(=O)C2CNCC2)sc2c1CCCC2
• InChI: InChI=1S/C16H23N3O2S/c1-2-18-15(21)13-11-5-3-4-6-12(11)22-16(13)19-14(20)10-7-8-17-9-10/h10,17H,2-9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: GNKWLHZKVGZCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-3-carboxamide
• Synonyms: N-{3-[(ethylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.07739
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5959585
• LogD (pH = 7.4): -0.21267983
• Log P: 1.8772221
• Molar Refractivity: 89.0073 cm^3
• Polarizability: 33.226555 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.25
• LOG S: -3.47
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4