N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-5-sulfamoylbenzamide

• ChemBase编号: 772228
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCOc2ccc(cc2)OC)CC)c(cc1)C)N
• Canonical SMILES: CCN(C(=O)c1cc(ccc1C)S(=O)(=O)N)CCOc1ccc(cc1)OC
• InChI: InChI=1S/C19H24N2O5S/c1-4-21(11-12-26-16-8-6-15(25-3)7-9-16)19(22)18-13-17(27(20,23)24)10-5-14(18)2/h5-10,13H,4,11-12H2,1-3H3,(H2,20,23,24)
• InChIKey: GZBVDWRRMWEJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.188671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2338686
• LogD (pH = 7.4): 2.2332513
• Log P: 2.2338767
• 摩尔折射率: 103.8929 cm^3
• 极化性: 40.388283 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.36
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 8