1-(1-benzothiophene-2-carbonyl)azepan-4-amine

• ChemBase ID: 454872
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c1(sc2c(c1)cccc2)C(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C15H18N2OS/c16-12-5-3-8-17(9-7-12)15(18)14-10-11-4-1-2-6-13(11)19-14/h1-2,4,6,10,12H,3,5,7-9,16H2
• InChIKey: XUFAVENNORUEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophene-2-carbonyl)azepan-4-amine
• IUPAC Traditional name: 1-(1-benzothiophene-2-carbonyl)azepan-4-amine
• Synonyms: 1-(1-benzothien-2-ylcarbonyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0108058
• LogD (pH = 7.4): -0.4674853
• Log P: 2.0082428
• Molar Refractivity: 78.0804 cm^3
• Polarizability: 31.19672 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: 2.57
• LOG S: -3.4
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1