N-ethyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase ID: 630457
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1C(CCO)CCC1)c1cc(C(=O)N(CC(=C)C)CC)ccc1
• Canonical SMILES: OCCC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C19H28N2O4S/c1-4-20(14-15(2)3)19(23)16-7-5-9-18(13-16)26(24,25)21-11-6-8-17(21)10-12-22/h5,7,9,13,17,22H,2,4,6,8,10-12,14H2,1,3H3
• InChIKey: ZFIBRKKTMKHDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC Traditional name: N-ethyl-3-[2-(2-hydroxyethyl)pyrrolidin-1-ylsulfonyl]-N-(2-methylprop-2-en-1-yl)benzamide
• Synonyms: N-ethyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-(2-methylprop-2-en-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4914623
• LogD (pH = 7.4): 1.4914625
• Log P: 1.4914625
• Molar Refractivity: 103.4433 cm^3
• Polarizability: 40.199 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.43
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7