2-ethoxy-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1-sulfonamide

• ChemBase编号: 719874
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OCC)NCC1CN(CC1)CC
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)NCC1CCN(C1)CC)C
• InChI: InChI=1S/C16H26N2O3S/c1-4-18-9-8-14(12-18)11-17-22(19,20)16-10-13(3)6-7-15(16)21-5-2/h6-7,10,14,17H,4-5,8-9,11-12H2,1-3H3
• InChIKey: SYXWQGISXDTQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1-sulfonamide
• IUPAC传统名: 2-ethoxy-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzenesulfonamide
• 别名: 2-ethoxy-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.6947155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8418721
• LogD (pH = 7.4): 0.9203255
• Log P: 1.7881126
• 摩尔折射率: 89.6835 cm^3
• 极化性: 35.417953 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6