N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 628668
• Molecular Formular: C21H21N3O4S
• Molecular Mass: 411.47414
• Monoisotopic Mass: 411.12527717
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3ccncc3)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H21N3O4S/c1-15-2-4-19(28-15)13-23-29(26,27)20-5-3-16-8-11-24(14-18(16)12-20)21(25)17-6-9-22-10-7-17/h2-7,9-10,12,23H,8,11,13-14H2,1H3
• InChIKey: GFJCVTXRYQKEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-isonicotinoyl-N-[(5-methyl-2-furyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.094367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.629098
• LogD (pH = 7.4): 1.631103
• Log P: 1.6319153
• Molar Refractivity: 109.9029 cm^3
• Polarizability: 42.017075 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -3.23
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4