3-chloro-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 768563
• Molecular Formular: C16H19ClN2OS
• Molecular Mass: 322.85286
• Monoisotopic Mass: 322.09066192
• SMILES: c1(C(=O)NCC(c2cc(ccc2)C)N(C)C)c(ccs1)Cl
• Canonical SMILES: CN(C(c1cccc(c1)C)CNC(=O)c1sccc1Cl)C
• InChI: InChI=1S/C16H19ClN2OS/c1-11-5-4-6-12(9-11)14(19(2)3)10-18-16(20)15-13(17)7-8-21-15/h4-9,14H,10H2,1-3H3,(H,18,20)
• InChIKey: SGSNSWSQHFSUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]thiophene-2-carboxamide
• Synonyms: 3-chloro-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.962069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1695275
• LogD (pH = 7.4): 2.9416592
• Log P: 3.8807943
• Molar Refractivity: 89.0709 cm^3
• Polarizability: 33.975887 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -4.36
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5