N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-methyl-5-sulfamoylbenzamide

• ChemBase编号: 599882
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCN2CCCCCC2)CC)c(cc1)C)N
• Canonical SMILES: CCN(C(=O)c1cc(ccc1C)S(=O)(=O)N)CCN1CCCCCC1
• InChI: InChI=1S/C18H29N3O3S/c1-3-21(13-12-20-10-6-4-5-7-11-20)18(22)17-14-16(25(19,23)24)9-8-15(17)2/h8-9,14H,3-7,10-13H2,1-2H3,(H2,19,23,24)
• InChIKey: MVSSYLQYERDXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(2-azepan-1-ylethyl)-N-ethyl-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.204794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0046245
• LogD (pH = 7.4): 0.6815267
• Log P: 1.8387988
• 摩尔折射率: 101.6396 cm^3
• 极化性: 39.421047 Å^3
• 极化表面积: 83.71 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: 2.74
• LOG S: -4.22
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6