3-[(1,4-dioxan-2-ylmethyl)sulfamoyl]-N-ethyl-N-methylbenzamide

• ChemBase编号: 764431
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(NCC1OCCOC1)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCC1COCCO1)C
• InChI: InChI=1S/C15H22N2O5S/c1-3-17(2)15(18)12-5-4-6-14(9-12)23(19,20)16-10-13-11-21-7-8-22-13/h4-6,9,13,16H,3,7-8,10-11H2,1-2H3
• InChIKey: DZDYLTJZBYRYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,4-dioxan-2-ylmethyl)sulfamoyl]-N-ethyl-N-methylbenzamide
• IUPAC传统名: 3-[(1,4-dioxan-2-ylmethyl)sulfamoyl]-N-ethyl-N-methylbenzamide
• 别名: 3-{[(1,4-dioxan-2-ylmethyl)amino]sulfonyl}-N-ethyl-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.873577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25202778
• LogD (pH = 7.4): 0.2507535
• Log P: 0.25204414
• 摩尔折射率: 86.5212 cm^3
• 极化性: 33.911545 Å^3
• 极化表面积: 84.94 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: -0.17
• LOG S: -2.86
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5