N-[2-(dimethylamino)ethyl]-4-[(furan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 445182
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(NCc1cocc1)c1ccc(C(=O)NCCN(C)C)cc1
• Canonical SMILES: CN(CCNC(=O)c1ccc(cc1)S(=O)(=O)NCc1ccoc1)C
• InChI: InChI=1S/C16H21N3O4S/c1-19(2)9-8-17-16(20)14-3-5-15(6-4-14)24(21,22)18-11-13-7-10-23-12-13/h3-7,10,12,18H,8-9,11H2,1-2H3,(H,17,20)
• InChIKey: FLADLZLEJOSHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-[(furan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-[(furan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-[2-(dimethylamino)ethyl]-4-{[(3-furylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.902106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1265352
• LogD (pH = 7.4): -0.3790095
• Log P: 0.5932114
• 摩尔折射率: 92.2328 cm^3
• 极化性: 35.669327 Å^3
• 极化表面积: 91.65 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.68
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7