3-(cyclobutylsulfamoyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylbenzamide

• ChemBase编号: 819468
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(NC1CCC1)c1cc(C(=O)N(CC2OCCOC2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1CCC1)CC1COCCO1
• InChI: InChI=1S/C17H24N2O5S/c1-19(11-15-12-23-8-9-24-15)17(20)13-4-2-7-16(10-13)25(21,22)18-14-5-3-6-14/h2,4,7,10,14-15,18H,3,5-6,8-9,11-12H2,1H3
• InChIKey: UCMPTEXLLRXWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylsulfamoyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 3-(cyclobutylsulfamoyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylbenzamide
• 别名: 3-[(cyclobutylamino)sulfonyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.87152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8053529
• LogD (pH = 7.4): 0.8040726
• Log P: 0.8053694
• 摩尔折射率: 93.5848 cm^3
• 极化性: 36.856533 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.39
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5