N-ethyl-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5-sulfamoylbenzamide

• ChemBase编号: 531324
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C/C=C/c2ccccc2)CC)c(cc1)C)N
• Canonical SMILES: CCN(C(=O)c1cc(ccc1C)S(=O)(=O)N)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c1-3-21(13-7-10-16-8-5-4-6-9-16)19(22)18-14-17(25(20,23)24)12-11-15(18)2/h4-12,14H,3,13H2,1-2H3,(H2,20,23,24)/b10-7+
• InChIKey: WCBIPBSMAMHSRT-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5-sulfamoylbenzamide
• IUPAC传统名: N-ethyl-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-ethyl-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]benzamide

理论计算性质

JChem

• Acid pKa: 10.188471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0818791
• LogD (pH = 7.4): 3.0812614
• Log P: 3.0818872
• 摩尔折射率: 101.8087 cm^3
• 极化性: 38.82864 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.13
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6