N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 709873
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H26N2O4S/c1-13-6-7-14(2)17(15(13)3)23-12-16(20)18-8-11-24(21,22)19-9-4-5-10-19/h6-7H,4-5,8-12H2,1-3H3,(H,18,20)
• InChIKey: LYQUMRNKAVXEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.008223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5491198
• LogD (pH = 7.4): 1.5491198
• Log P: 1.5491198
• 摩尔折射率: 94.0044 cm^3
• 极化性: 36.857235 Å^3
• 极化表面积: 75.71 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: 3.08
• LOG S: -4.42
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6