{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase ID: 670808
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(n1c(CN(Cc2c(onc2C)C)C)ccc1)c1ccccc1
• Canonical SMILES: CN(Cc1cccn1S(=O)(=O)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H21N3O3S/c1-14-18(15(2)24-19-14)13-20(3)12-16-8-7-11-21(16)25(22,23)17-9-5-4-6-10-17/h4-11H,12-13H2,1-3H3
• InChIKey: NPVIGPHYVMPADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC Traditional name: {[1-(benzenesulfonyl)pyrrol-2-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• Synonyms: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.754545
• LogD (pH = 7.4): 2.2518153
• Log P: 2.263852
• Molar Refractivity: 98.0531 cm^3
• Polarizability: 37.90788 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.68
• LOG S: -3.1
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 5