N-(2-phenoxyethyl)-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 679709
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CC)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1
• InChI: InChI=1S/C20H24N2O4S/c1-2-20(23)22-12-10-16-8-9-19(14-17(16)15-22)27(24,25)21-11-13-26-18-6-4-3-5-7-18/h3-9,14,21H,2,10-13,15H2,1H3
• InChIKey: MNBBZPVBSFFLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxyethyl)-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(2-phenoxyethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(2-phenoxyethyl)-2-propionyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3557081
• LogD (pH = 7.4): 2.354965
• Log P: 2.3557177
• Molar Refractivity: 104.4152 cm^3
• Polarizability: 41.08719 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.44
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6