N-ethyl-3-{[1-(4-hydroxyphenyl)propyl]sulfamoyl}-N-methylbenzamide

• ChemBase编号: 528761
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(NC(c1ccc(cc1)O)CC)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCC(c1ccc(cc1)O)NS(=O)(=O)c1cccc(c1)C(=O)N(CC)C
• InChI: InChI=1S/C19H24N2O4S/c1-4-18(14-9-11-16(22)12-10-14)20-26(24,25)17-8-6-7-15(13-17)19(23)21(3)5-2/h6-13,18,20,22H,4-5H2,1-3H3
• InChIKey: SAWGENMEKNQATM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.331164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8176966
• LogD (pH = 7.4): 2.8128803
• Log P: 2.8177583
• 摩尔折射率: 102.2693 cm^3
• 极化性: 39.68826 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.04
• LOG S: -3.11
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6