N-(2-methoxyethyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 640050
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CC(C)C)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CC(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-13(2)10-17(20)19-8-6-14-11-16(5-4-15(14)12-19)24(21,22)18-7-9-23-3/h4-5,11,13,18H,6-10,12H2,1-3H3
• InChIKey: OQXCZDICQPXYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3962711
• LogD (pH = 7.4): 1.3955516
• Log P: 1.3962804
• Molar Refractivity: 94.0561 cm^3
• Polarizability: 37.05092 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: 1.79
• LOG S: -3.31
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6