N-methyl-2-(oxolane-3-carbonyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 571892
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)C3COCC3)CC2)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C1COCC1)C)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(2)19(3)25(22,23)17-5-4-15-11-20(8-6-14(15)10-17)18(21)16-7-9-24-12-16/h4-5,10,13,16H,6-9,11-12H2,1-3H3
• InChIKey: XINXRQCKUZJCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(oxolane-3-carbonyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-isopropyl-N-methyl-2-(tetrahydrofuran-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1405358
• LogD (pH = 7.4): 1.140536
• Log P: 1.140536
• Molar Refractivity: 97.2959 cm^3
• Polarizability: 38.166424 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -3.07
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3