3-{[1-(dimethylcarbamoyl)propyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 343293
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(NC(C(=O)N(C)C)CC)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NC(C(=O)N(C)C)CC
• InChI: InChI=1S/C16H23N3O4S/c1-5-10-17-15(20)12-8-7-9-13(11-12)24(22,23)18-14(6-2)16(21)19(3)4/h5,7-9,11,14,18H,1,6,10H2,2-4H3,(H,17,20)
• InChIKey: ZVXLJQPEBWCFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethylcarbamoyl)propyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-{[1-(dimethylcarbamoyl)propyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-[({1-[(dimethylamino)carbonyl]propyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.845007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8181808
• LogD (pH = 7.4): 0.8168201
• Log P: 0.8181983
• 摩尔折射率: 92.9685 cm^3
• 极化性: 36.022484 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.9
• LOG S: -2.55
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7