3-[({1-[ethyl(methyl)amino]cyclohexyl}methyl)sulfamoyl]-N,N-dimethylbenzamide

• ChemBase编号: 529524
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(NCC1(N(CC)C)CCCCC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CCN(C1(CCCCC1)CNS(=O)(=O)c1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H31N3O3S/c1-5-22(4)19(12-7-6-8-13-19)15-20-26(24,25)17-11-9-10-16(14-17)18(23)21(2)3/h9-11,14,20H,5-8,12-13,15H2,1-4H3
• InChIKey: IOTZFJRQDIHXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[ethyl(methyl)amino]cyclohexyl}methyl)sulfamoyl]-N,N-dimethylbenzamide
• IUPAC传统名: 3-[({1-[ethyl(methyl)amino]cyclohexyl}methyl)sulfamoyl]-N,N-dimethylbenzamide
• 别名: 3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]sulfonyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.922644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95163196
• LogD (pH = 7.4): 0.6817574
• Log P: 1.8949492
• 摩尔折射率: 105.6559 cm^3
• 极化性: 41.333813 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.66
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6