2-cyclobutanecarbonyl-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 669175
• Molecular Formular: C22H26N2O4S
• Molecular Mass: 414.51784
• Monoisotopic Mass: 414.16132832
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3CCC3)CC2)cc1)NCCOc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCOc1ccccc1)C1CCC1
• InChI: InChI=1S/C22H26N2O4S/c25-22(17-5-4-6-17)24-13-11-18-15-21(10-9-19(18)16-24)29(26,27)23-12-14-28-20-7-2-1-3-8-20/h1-3,7-10,15,17,23H,4-6,11-14,16H2
• InChIKey: OVKBREJJQISVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8795373
• LogD (pH = 7.4): 2.8788178
• Log P: 2.8795466
• Molar Refractivity: 111.7885 cm^3
• Polarizability: 44.04006 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: 3.22
• LOG S: -4.97
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6