2,3,5,6-tetramethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

• ChemBase编号: 472452
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C18H28N2O/c1-12-11-13(2)15(4)17(14(12)3)18(21)19-9-8-16-7-6-10-20(16)5/h11,16H,6-10H2,1-5H3,(H,19,21)
• InChIKey: HULGOBRUJSCKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.774655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.30499265
• LogD (pH = 7.4): 1.7033088
• Log P: 3.6454165
• 摩尔折射率: 90.2936 cm^3
• 极化性: 33.91707 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.19
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4