1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)azepan-3-amine

• ChemBase ID: 449045
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: c1(C(=O)N2CC(N)CCCC2)scc2c1CCCC2
• Canonical SMILES: NC1CCCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C15H22N2OS/c16-12-6-3-4-8-17(9-12)15(18)14-13-7-2-1-5-11(13)10-19-14/h10,12H,1-9,16H2
• InChIKey: IJQYVBJPRXPEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)azepan-3-amine
• IUPAC Traditional name: 1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)azepan-3-amine
• Synonyms: 1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23004262
• LogD (pH = 7.4): 0.7704633
• Log P: 2.7495232
• Molar Refractivity: 79.0639 cm^3
• Polarizability: 30.14756 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.36
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1