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

• ChemBase ID: 318141
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CCC)CC2)cc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H26N2O3S/c1-3-7-21(24)23-13-12-18-14-20(11-10-19(18)15-23)27(25,26)22-16(2)17-8-5-4-6-9-17/h4-6,8-11,14,16,22H,3,7,12-13,15H2,1-2H3
• InChIKey: UXKYOABMLXAPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2972753
• LogD (pH = 7.4): 3.2965274
• Log P: 3.2972848
• Molar Refractivity: 107.4954 cm^3
• Polarizability: 42.235588 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -5.06
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5