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

• ChemBase编号: 704896
• 分子式: C21H23FN2O4S
• 平均质量: 418.4817232
• 单一同位素质量: 418.13625645
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3ccc(cc3)F)CC2)cc1)NCC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C21H23FN2O4S/c22-18-6-3-15(4-7-18)21(25)24-10-9-16-12-20(8-5-17(16)14-24)29(26,27)23-13-19-2-1-11-28-19/h3-8,12,19,23H,1-2,9-11,13-14H2
• InChIKey: DYXXPUFLRHGHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(4-fluorobenzoyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.121228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4265883
• LogD (pH = 7.4): 2.4258673
• Log P: 2.4265976
• 摩尔折射率: 108.3777 cm^3
• 极化性: 41.71295 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.36
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4