N-(2-methoxyethyl)-2-(pyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 607615
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3cnccc3)CCc2cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H21N3O4S/c1-25-10-8-20-26(23,24)17-5-4-14-6-9-21(13-16(14)11-17)18(22)15-3-2-7-19-12-15/h2-5,7,11-12,20H,6,8-10,13H2,1H3
• InChIKey: ATRMHQPNBDHHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-(pyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-(pyridin-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5957296
• LogD (pH = 7.4): 0.5998438
• Log P: 0.6006588
• Molar Refractivity: 98.7932 cm^3
• Polarizability: 38.17964 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -3.18
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5