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

• ChemBase编号: 675424
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCN1CCCC1
• InChI: InChI=1S/C17H26N2O/c1-12-11-13(2)15(4)16(14(12)3)17(20)18-7-10-19-8-5-6-9-19/h11H,5-10H2,1-4H3,(H,18,20)
• InChIKey: PYHDTJQHJHCOQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.757783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.70211446
• LogD (pH = 7.4): 2.462699
• Log P: 3.5256898
• 摩尔折射率: 85.758 cm^3
• 极化性: 32.072506 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: 3.18
• LOG S: -3.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4