1-{2-[5-(azocane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-ethoxyethan-1-one

• ChemBase ID: 326945
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: c1(sc(C2N(C(=O)COCC)CCC2)cc1)C(=O)N1CCCCCCC1
• Canonical SMILES: CCOCC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H30N2O3S/c1-2-25-15-19(23)22-14-8-9-16(22)17-10-11-18(26-17)20(24)21-12-6-4-3-5-7-13-21/h10-11,16H,2-9,12-15H2,1H3
• InChIKey: XVMGDLTUUAZGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(azocane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-{2-[5-(azocane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-ethoxyethanone
• Synonyms: 1-({5-[1-(ethoxyacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)azocane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.741402
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8726046
• LogD (pH = 7.4): 2.8726046
• Log P: 2.8726046
• Molar Refractivity: 104.1749 cm^3
• Polarizability: 39.92245 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -4.0
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5