N-(2-methoxyethyl)-2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 619218
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)Cn3ncnc3)CCc2cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)Cn1cncn1
• InChI: InChI=1S/C16H21N5O4S/c1-25-7-5-19-26(23,24)15-3-2-13-4-6-20(9-14(13)8-15)16(22)10-21-12-17-11-18-21/h2-3,8,11-12,19H,4-7,9-10H2,1H3
• InChIKey: ZDKQMCLYNWRTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6201421
• LogD (pH = 7.4): -0.62068313
• Log P: -0.619928
• Molar Refractivity: 107.856 cm^3
• Polarizability: 37.1272 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.5
• LOG S: -2.85
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6