N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 534146
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C19H24N2O3/c1-13-8-9-14(2)19(15(13)3)24-12-18(22)21-17(11-23-4)16-7-5-6-10-20-16/h5-10,17H,11-12H2,1-4H3,(H,21,22)
• InChIKey: XFHNCHDLSJNMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.408797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9912822
• LogD (pH = 7.4): 3.003645
• Log P: 3.0038087
• 摩尔折射率: 93.1706 cm^3
• 极化性: 36.09928 Å^3
• 极化表面积: 60.45 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: 2.61
• LOG S: -2.52
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7