2-[3-(2-ethyl-1H-imidazol-1-yl)propanamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 497493
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)Nc1sc2c(c1C(=O)NC)CCCC2
• InChI: InChI=1S/C18H24N4O2S/c1-3-14-20-9-11-22(14)10-8-15(23)21-18-16(17(24)19-2)12-6-4-5-7-13(12)25-18/h9,11H,3-8,10H2,1-2H3,(H,19,24)(H,21,23)
• InChIKey: SKSORXZVVDCVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-ethyl-1H-imidazol-1-yl)propanamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-[3-(2-ethylimidazol-1-yl)propanamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-{[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]amino}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.430538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3128386
• LogD (pH = 7.4): 3.1094737
• Log P: 3.3067982
• Molar Refractivity: 99.6995 cm^3
• Polarizability: 36.92783 Å^3
• Polar Surface Area: 76.02 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: 2.83
• LOG S: -4.25
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6