3-(azetidine-1-sulfonyl)-N-{[1-(ethoxymethyl)cyclopropyl]methyl}benzamide

• ChemBase ID: 788876
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)NCC2(CC2)COCC)ccc1
• Canonical SMILES: CCOCC1(CNC(=O)c2cccc(c2)S(=O)(=O)N2CCC2)CC1
• InChI: InChI=1S/C17H24N2O4S/c1-2-23-13-17(7-8-17)12-18-16(20)14-5-3-6-15(11-14)24(21,22)19-9-4-10-19/h3,5-6,11H,2,4,7-10,12-13H2,1H3,(H,18,20)
• InChIKey: IYOIWHLAJVKINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-N-{[1-(ethoxymethyl)cyclopropyl]methyl}benzamide
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-N-{[1-(ethoxymethyl)cyclopropyl]methyl}benzamide
• Synonyms: 3-(azetidin-1-ylsulfonyl)-N-{[1-(ethoxymethyl)cyclopropyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86712104
• LogD (pH = 7.4): 0.8671212
• Log P: 0.8671213
• Molar Refractivity: 92.4954 cm^3
• Polarizability: 36.127552 Å^3
• Polar Surface Area: 75.71 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: 1.17
• LOG S: -2.77
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7