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

• ChemBase ID: 648076
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H21N3OS/c1-10-4-5-13-12(6-10)7-14(21-13)16(20)19(3)9-15-17-8-11(2)18-15/h7-8,10H,4-6,9H2,1-3H3,(H,17,18)
• InChIKey: BNLKWCRMGZILHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2380726
• LogD (pH = 7.4): 2.8471677
• Log P: 2.866372
• Molar Refractivity: 85.2745 cm^3
• Polarizability: 32.011993 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -3.92
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3