1-(4,5-dimethylthiophene-2-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 540287
• Molecular Formular: C15H24N2OS
• Molecular Mass: 280.42886
• Monoisotopic Mass: 280.1609344
• SMILES: c1(sc(c(c1)C)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1sc(c(c1)C)C)C
• InChI: InChI=1S/C15H24N2OS/c1-11-10-14(19-12(11)2)15(18)17-8-5-6-13(7-9-17)16(3)4/h10,13H,5-9H2,1-4H3
• InChIKey: SRXKCWXQYFBXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethylthiophene-2-carbonyl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(4,5-dimethylthiophene-2-carbonyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-[(4,5-dimethyl-2-thienyl)carbonyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 2.28
• LOG S: -3.19

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5492006
• LogD (pH = 7.4): 0.5226992
• Log P: 2.8875706
• Molar Refractivity: 82.0129 cm^3
• Polarizability: 30.876816 Å^3
• Polar Surface Area: 23.55 Å^2