N-[(5-methylpyrazin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 519247
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCc1ncc(nc1)C
• InChI: InChI=1S/C17H21N3O2/c1-11-5-6-12(2)17(14(11)4)22-10-16(21)20-9-15-8-18-13(3)7-19-15/h5-8H,9-10H2,1-4H3,(H,20,21)
• InChIKey: FHBYMBQCBKHLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.062562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7525107
• LogD (pH = 7.4): 1.7525247
• Log P: 1.7525258
• 摩尔折射率: 84.8164 cm^3
• 极化性: 32.59644 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.19
• LOG S: -3.26
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5