N-(2,3-dihydro-1H-inden-2-yl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

• ChemBase ID: 526364
• Molecular Formular: C19H20N2O4S
• Molecular Mass: 372.4381
• Monoisotopic Mass: 372.11437813
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NC2Cc3c(C2)cccc3)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O4S/c22-17-11-21(12-17)26(24,25)18-7-3-6-15(10-18)19(23)20-16-8-13-4-1-2-5-14(13)9-16/h1-7,10,16-17,22H,8-9,11-12H2,(H,20,23)
• InChIKey: IEVZVJOEUXIJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-3-(3-hydroxyazetidin-1-ylsulfonyl)benzamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.411875
• LogD (pH = 7.4): 1.411875
• Log P: 1.4118751
• Molar Refractivity: 98.3253 cm^3
• Polarizability: 38.262047 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.4
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3