N-[1-(1H-imidazol-4-ylmethyl)azepan-4-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase ID: 313338
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)NC1CCN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)NC1CCCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H28N4OS/c25-20(19-11-15-5-2-1-3-7-18(15)26-19)23-16-6-4-9-24(10-8-16)13-17-12-21-14-22-17/h11-12,14,16H,1-10,13H2,(H,21,22)(H,23,25)
• InChIKey: GJQNIPHUHADVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-4-ylmethyl)azepan-4-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC Traditional name: N-[1-(1H-imidazol-4-ylmethyl)azepan-4-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• Synonyms: N-[1-(1H-imidazol-4-ylmethyl)-4-azepanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2439525
• LogD (pH = 7.4): 2.7807276
• Log P: 3.2213497
• Molar Refractivity: 106.0852 cm^3
• Polarizability: 40.243458 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4