N-methyl-2-propanoyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 636751
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)CC)CCc2cc1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H21N3O3S2/c1-3-17(21)20-8-6-13-4-5-15(10-14(13)11-20)25(22,23)19(2)12-16-18-7-9-24-16/h4-5,7,9-10H,3,6,8,11-12H2,1-2H3
• InChIKey: OKXKNNDECJIRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-propanoyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-methyl-2-propanoyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-methyl-2-propionyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.391591
• LogD (pH = 7.4): 1.3917742
• Log P: 1.3917766
• Molar Refractivity: 97.9077 cm^3
• Polarizability: 38.23017 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -4.21
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4