3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 712200
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2ncccc2)C)C)cc(c1)NCc1cocc1)N(C)C
• Canonical SMILES: CC(N(C(=O)c1cc(NCc2ccoc2)cc(c1)S(=O)(=O)N(C)C)C)c1ccccn1
• InChI: InChI=1S/C22H26N4O4S/c1-16(21-7-5-6-9-23-21)26(4)22(27)18-11-19(24-14-17-8-10-30-15-17)13-20(12-18)31(28,29)25(2)3/h5-13,15-16,24H,14H2,1-4H3
• InChIKey: HCHPQSRSEMLXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-[(3-furylmethyl)amino]-N-methyl-N-[1-(2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 17.678776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.804557
• LogD (pH = 7.4): 1.8189677
• Log P: 1.8191547
• 摩尔折射率: 120.6283 cm^3
• 极化性: 45.799885 Å^3
• 极化表面积: 95.75 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.74
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7