2-(2-ethoxyacetyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 459777
• Molecular Formular: C21H26N2O4S
• Molecular Mass: 402.50714
• Monoisotopic Mass: 402.16132832
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)COCC)CC2)cc1
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H26N2O4S/c1-3-27-15-21(24)23-12-11-18-13-20(10-9-19(18)14-23)28(25,26)22-16(2)17-7-5-4-6-8-17/h4-10,13,16,22H,3,11-12,14-15H2,1-2H3
• InChIKey: MHOKEXYJJJITLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyacetyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2-ethoxyacetyl)-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(ethoxyacetyl)-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3348572
• LogD (pH = 7.4): 2.3341093
• Log P: 2.3348668
• Molar Refractivity: 109.4695 cm^3
• Polarizability: 42.936893 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: 2.92
• LOG S: -4.63
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6