5-[1-(3-chloro-4-ethoxybenzoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 830175
• Molecular Formular: C18H19ClN2O3S
• Molecular Mass: 378.87306
• Monoisotopic Mass: 378.08049116
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)Cl)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C18H19ClN2O3S/c1-2-24-14-6-5-11(10-12(14)19)18(23)21-9-3-4-13(21)15-7-8-16(25-15)17(20)22/h5-8,10,13H,2-4,9H2,1H3,(H2,20,22)
• InChIKey: ITESPDWKJKVDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-chloro-4-ethoxybenzoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(3-chloro-4-ethoxybenzoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-[1-(3-chloro-4-ethoxybenzoyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1604183
• LogD (pH = 7.4): 3.1604187
• Log P: 3.1604183
• Molar Refractivity: 98.5226 cm^3
• Polarizability: 37.2199 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.54
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5