N,N,3-trimethyl-4-({[2-(pyrrolidine-1-sulfonyl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 395943
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c(cc(C(=O)N(C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H26N4O4S/c1-13-12-14(16(22)20(2)3)6-7-15(13)19-17(23)18-8-11-26(24,25)21-9-4-5-10-21/h6-7,12H,4-5,8-11H2,1-3H3,(H2,18,19,23)
• InChIKey: ZIGJTILEWSIHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3-trimethyl-4-({[2-(pyrrolidine-1-sulfonyl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N,N,3-trimethyl-4-({[2-(pyrrolidine-1-sulfonyl)ethyl]carbamoyl}amino)benzamide
• 别名: N,N,3-trimethyl-4-[({[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.095266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21106471
• LogD (pH = 7.4): 0.21106406
• Log P: 0.21106489
• 摩尔折射率: 101.9635 cm^3
• 极化性: 38.49181 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.48
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5