(3E)-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]pent-3-enamide

• ChemBase ID: 452097
• Molecular Formular: C15H24N2OS
• Molecular Mass: 280.42886
• Monoisotopic Mass: 280.1609344
• SMILES: c1(c(ccs1)C)CN(C(=O)C/C=C/C)CCN(C)C
• Canonical SMILES: C/C=C/CC(=O)N(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C15H24N2OS/c1-5-6-7-15(18)17(10-9-16(3)4)12-14-13(2)8-11-19-14/h5-6,8,11H,7,9-10,12H2,1-4H3/b6-5+
• InChIKey: KSBMDOZVLOJGQX-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]pent-3-enamide
• IUPAC Traditional name: (3E)-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]pent-3-enamide
• Synonyms: (3E)-N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]pent-3-enamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.039999127
• LogD (pH = 7.4): 1.7153964
• Log P: 2.8142357
• Molar Refractivity: 83.7676 cm^3
• Polarizability: 31.642033 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -3.88
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7