2-(2-hydroxypropanoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 860779
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(O)C)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)C(O)C
• InChI: InChI=1S/C17H21N3O5S/c1-11-7-15(19-25-11)9-18-26(23,24)16-4-3-14-10-20(17(22)12(2)21)6-5-13(14)8-16/h3-4,7-8,12,18,21H,5-6,9-10H2,1-2H3
• InChIKey: XGXHUVRTJSNAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxypropanoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2-hydroxypropanoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-lactoyl-N-[(5-methylisoxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13268948
• LogD (pH = 7.4): 0.13194972
• Log P: 0.13270019
• Molar Refractivity: 96.1143 cm^3
• Polarizability: 37.03549 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -3.34
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4