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

• ChemBase ID: 421573
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1cc2c(s1)CCCC2)Cc1nccn1C
• InChI: InChI=1S/C17H23N3OS/c1-3-9-20(12-16-18-8-10-19(16)2)17(21)15-11-13-6-4-5-7-14(13)22-15/h8,10-11H,3-7,9,12H2,1-2H3
• InChIKey: OQHUOLGNMJDALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.002415
• LogD (pH = 7.4): 3.533329
• Log P: 3.5509892
• Molar Refractivity: 90.3037 cm^3
• Polarizability: 33.844326 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.29
• LOG S: -4.32
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5