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

• ChemBase ID: 660575
• Molecular Formular: C21H21N3O4S
• Molecular Mass: 411.47414
• Monoisotopic Mass: 411.12527717
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3ncccc3)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H21N3O4S/c1-15-5-7-18(28-15)13-23-29(26,27)19-8-6-16-9-11-24(14-17(16)12-19)21(25)20-4-2-3-10-22-20/h2-8,10,12,23H,9,11,13-14H2,1H3
• InChIKey: SNOLIMSEHIBRPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.094366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0177407
• LogD (pH = 7.4): 2.0169885
• Log P: 2.0177658
• Molar Refractivity: 109.5309 cm^3
• Polarizability: 42.02253 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: 1.59
• LOG S: -3.56
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4