N-(propan-2-yl)-2-(pyridin-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase编号: 335120
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C)Cc1ncccc1
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)Cc1ccccn1)C(C)C)OC
• InChI: InChI=1S/C20H26N2O4/c1-14(2)22(20(23)11-16-8-6-7-9-21-16)13-15-10-18(25-4)19(26-5)12-17(15)24-3/h6-10,12,14H,11,13H2,1-5H3
• InChIKey: YUSRPRUJGCGNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-(pyridin-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-(pyridin-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
• 别名: N-isopropyl-2-pyridin-2-yl-N-(2,4,5-trimethoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4171891
• LogD (pH = 7.4): 2.4440694
• Log P: 2.444424
• 摩尔折射率: 99.6219 cm^3
• 极化性: 38.83286 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.92
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8