N-(oxolan-2-ylmethyl)-2-(1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 707831
• Molecular Formular: C18H21N3O4S2
• Molecular Mass: 407.50704
• Monoisotopic Mass: 407.09734817
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3ncsc3)CC2)cc1)NCC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1)c1ncsc1
• InChI: InChI=1S/C18H21N3O4S2/c22-18(17-11-26-12-19-17)21-6-5-13-8-16(4-3-14(13)10-21)27(23,24)20-9-15-2-1-7-25-15/h3-4,8,11-12,15,20H,1-2,5-7,9-10H2
• InChIKey: YGJFJJWNPJRAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-(1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(tetrahydrofuran-2-ylmethyl)-2-(1,3-thiazol-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.121227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3285292
• LogD (pH = 7.4): 1.3278085
• Log P: 1.3285388
• Molar Refractivity: 102.9977 cm^3
• Polarizability: 39.88408 Å^3
• Polar Surface Area: 88.6 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: 0.25
• LOG S: -3.69
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4