N-ethyl-2,4,5-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 645282
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: c1(C(=O)N(CCN2CCCC2)CC)cc(c(cc1C)C)C
• Canonical SMILES: CCN(C(=O)c1cc(C)c(cc1C)C)CCN1CCCC1
• InChI: InChI=1S/C18H28N2O/c1-5-20(11-10-19-8-6-7-9-19)18(21)17-13-15(3)14(2)12-16(17)4/h12-13H,5-11H2,1-4H3
• InChIKey: HWBVAIOFWQQUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,4,5-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: N-ethyl-2,4,5-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: N-ethyl-2,4,5-trimethyl-N-(2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6509861
• LogD (pH = 7.4): 2.3857958
• Log P: 3.5927525
• 摩尔折射率: 90.3621 cm^3
• 极化性: 33.99515 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5