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

• ChemBase ID: 673336
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(C)(C)C)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H26N2O4S/c1-14-5-7-17(26-14)12-21-27(24,25)18-8-6-15-9-10-22(13-16(15)11-18)19(23)20(2,3)4/h5-8,11,21H,9-10,12-13H2,1-4H3
• InChIKey: XTORHSGSCIZYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.09438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7949395
• LogD (pH = 7.4): 2.794173
• Log P: 2.7949498
• Molar Refractivity: 105.0917 cm^3
• Polarizability: 40.89079 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.61
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4