3-{[3-(4-methoxyphenyl)propyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 749086
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCNS(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C19H24N2O4S/c1-21(2)19(22)16-7-4-8-18(14-16)26(23,24)20-13-5-6-15-9-11-17(25-3)12-10-15/h4,7-12,14,20H,5-6,13H2,1-3H3
• InChIKey: VKWPJYABMGGAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(4-methoxyphenyl)propyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[3-(4-methoxyphenyl)propyl]sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-({[3-(4-methoxyphenyl)propyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.882275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4009607
• LogD (pH = 7.4): 2.3997116
• Log P: 2.400977
• 摩尔折射率: 102.4162 cm^3
• 极化性: 39.76155 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7