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

• ChemBase ID: 558739
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3nc(c[nH]3)C)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-10-18-16(20-12)17(22)21-7-5-13-9-15(4-3-14(13)11-21)26(23,24)19-6-8-25-2/h3-4,9-10,19H,5-8,11H2,1-2H3,(H,18,20)
• InChIKey: DGYIIKRVFCFEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.089863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20697638
• LogD (pH = 7.4): 0.20796369
• Log P: 0.20877622
• Molar Refractivity: 97.9736 cm^3
• Polarizability: 37.70422 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.44
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5