N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 421188
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N(C(=O)COc1c(c(ccc1C)C)C)(C(c1ncncc1)C)C
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-6-7-13(2)18(14(12)3)23-10-17(22)21(5)15(4)16-8-9-19-11-20-16/h6-9,11,15H,10H2,1-5H3
• InChIKey: VSPXRBBCEZFBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-methyl-N-(1-pyrimidin-4-ylethyl)-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.530426
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9254084
• LogD (pH = 7.4): 2.92543
• Log P: 2.9254305
• 摩尔折射率: 90.5936 cm^3
• 极化性: 34.51613 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.41
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5