{2-[4-(5-chlorothiophene-2-carbonyl)morpholin-2-yl]ethyl}dimethylamine

• ChemBase ID: 678975
• Molecular Formular: C13H19ClN2O2S
• Molecular Mass: 302.82016
• Monoisotopic Mass: 302.08557654
• SMILES: c1(C(=O)N2CC(OCC2)CCN(C)C)sc(cc1)Cl
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C13H19ClN2O2S/c1-15(2)6-5-10-9-16(7-8-18-10)13(17)11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3
• InChIKey: VRIYKZYKBBCXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(5-chlorothiophene-2-carbonyl)morpholin-2-yl]ethyl}dimethylamine
• IUPAC Traditional name: {2-[4-(5-chlorothiophene-2-carbonyl)morpholin-2-yl]ethyl}dimethylamine
• Synonyms: (2-{4-[(5-chloro-2-thienyl)carbonyl]-2-morpholinyl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.38776
• LogD (pH = 7.4): 0.13929987
• Log P: 1.8740312
• Molar Refractivity: 77.4136 cm^3
• Polarizability: 30.045446 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.77
• LOG S: -1.88
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3