N-ethyl-2-fluoro-N-[2-(pyrrolidin-1-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 438591
• 分子式: C15H22FN3O3S
• 平均质量: 343.4168832
• 单一同位素质量: 343.1365908
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCN2CCCC2)CC)c(cc1)F)N
• Canonical SMILES: CCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCN1CCCC1
• InChI: InChI=1S/C15H22FN3O3S/c1-2-19(10-9-18-7-3-4-8-18)15(20)13-11-12(23(17,21)22)5-6-14(13)16/h5-6,11H,2-4,7-10H2,1H3,(H2,17,21,22)
• InChIKey: KPOZHBSQPANYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-fluoro-N-[2-(pyrrolidin-1-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: N-ethyl-2-fluoro-N-[2-(pyrrolidin-1-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-ethyl-2-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.571115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8815112
• LogD (pH = 7.4): -0.11067922
• Log P: 0.63630027
• 摩尔折射率: 87.6128 cm^3
• 极化性: 33.715107 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: 0.22
• LOG S: -3.2
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6