N-(2-methoxyethyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase ID: 378763
• Molecular Formular: C17H23N5O4S
• Molecular Mass: 393.46062
• Monoisotopic Mass: 393.14707524
• SMILES: S(=O)(=O)(c1c2CN(C(=O)CCn3ncnc3)CCc2ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc2c1CN(CC2)C(=O)CCn1ncnc1
• InChI: InChI=1S/C17H23N5O4S/c1-26-10-7-20-27(24,25)16-4-2-3-14-5-8-21(11-15(14)16)17(23)6-9-22-13-18-12-19-22/h2-4,12-13,20H,5-11H2,1H3
• InChIKey: DXRISGQDEFLGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.954735
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.38317174
• LogD (pH = 7.4): -0.3839893
• Log P: -0.38291526
• Molar Refractivity: 112.5554 cm^3
• Polarizability: 38.95599 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.39
• LOG S: -3.04
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 7