N-(2-methoxyethyl)-2-(1-methyl-1H-imidazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 751601
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(C(=O)N2Cc3c(cc(S(=O)(=O)NCCOC)cc3)CC2)n(cnc1)C
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cncn1C
• InChI: InChI=1S/C17H22N4O4S/c1-20-12-18-10-16(20)17(22)21-7-5-13-9-15(4-3-14(13)11-21)26(23,24)19-6-8-25-2/h3-4,9-10,12,19H,5-8,11H2,1-2H3
• InChIKey: HSEDRNOUTCWPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-(1-methyl-1H-imidazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-(3-methylimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-[(1-methyl-1H-imidazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26656926
• LogD (pH = 7.4): -0.15893684
• Log P: -0.15646164
• Molar Refractivity: 98.6791 cm^3
• Polarizability: 37.695347 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.93
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5