N-(2-methoxyethyl)-2-[2-(propan-2-yloxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 703715
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)COC(C)C)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)COC(C)C
• InChI: InChI=1S/C17H26N2O5S/c1-13(2)24-12-17(20)19-8-6-14-10-16(5-4-15(14)11-19)25(21,22)18-7-9-23-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3
• InChIKey: ZFTKFQLSOFJCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[2-(propan-2-yloxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2-isopropoxyacetyl)-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(isopropoxyacetyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.122146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56340903
• LogD (pH = 7.4): 0.5626894
• Log P: 0.5634182
• 摩尔折射率: 95.9004 cm^3
• 极化性: 37.774086 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.88
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7