2-(2,4-dimethylbenzenesulfonamido)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)propyl]acetamide

• ChemBase编号: 384307
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)N(CC(CN1CCCC1)C)C
• Canonical SMILES: CC(CN(C(=O)CNS(=O)(=O)c1ccc(cc1C)C)C)CN1CCCC1
• InChI: InChI=1S/C19H31N3O3S/c1-15-7-8-18(17(3)11-15)26(24,25)20-12-19(23)21(4)13-16(2)14-22-9-5-6-10-22/h7-8,11,16,20H,5-6,9-10,12-14H2,1-4H3
• InChIKey: RYEGTJJCWKQDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethylbenzenesulfonamido)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)propyl]acetamide
• IUPAC传统名: 2-(2,4-dimethylbenzenesulfonamido)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)propyl]acetamide
• 别名: 2-{[(2,4-dimethylphenyl)sulfonyl]amino}-N-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.62789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.495438
• LogD (pH = 7.4): -0.2867146
• Log P: 1.674691
• 摩尔折射率: 105.7371 cm^3
• 极化性: 41.400074 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.83
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7