2-[(2S)-2-hydroxypropanoyl]-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 838282
• Molecular Formular: C20H24N2O5S
• Molecular Mass: 404.47996
• Monoisotopic Mass: 404.14059288
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@@H](O)C)CC2)cc1)NCCOc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCOc1ccccc1)[C@@H](O)C
• InChI: InChI=1S/C20H24N2O5S/c1-15(23)20(24)22-11-9-16-13-19(8-7-17(16)14-22)28(25,26)21-10-12-27-18-5-3-2-4-6-18/h2-8,13,15,21,23H,9-12,14H2,1H3/t15-/m0/s1
• InChIKey: OXKKEUXAIVPYNX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-hydroxypropanoyl]-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-[(2S)-2-hydroxypropanoyl]-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-[(2S)-2-hydroxypropanoyl]-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.121892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4066889
• LogD (pH = 7.4): 1.4059688
• Log P: 1.4066981
• Molar Refractivity: 105.9844 cm^3
• Polarizability: 41.729935 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -3.76
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6