2-(furan-3-carbonyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase编号: 366938
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S(=O)(=O)(c1c2CN(C(=O)c3cocc3)CCc2ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc2c1CN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C17H20N2O5S/c1-23-10-7-18-25(21,22)16-4-2-3-13-5-8-19(11-15(13)16)17(20)14-6-9-24-12-14/h2-4,6,9,12,18H,5,7-8,10-11H2,1H3
• InChIKey: UGOILZAYPPNCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-3-carbonyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC传统名: 2-(furan-3-carbonyl)-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• 别名: 2-(3-furoyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.954673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9585632
• LogD (pH = 7.4): 0.9575056
• Log P: 0.95857674
• 摩尔折射率: 93.4635 cm^3
• 极化性: 35.98756 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5