N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 601954
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1nccnc1)N(CCOc1c(c(ccc1C)C)C)C
• Canonical SMILES: O=C(c1nccnc1)N(CCOc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-5-6-13(2)16(14(12)3)22-10-9-20(4)17(21)15-11-18-7-8-19-15/h5-8,11H,9-10H2,1-4H3
• InChIKey: ARQQJTDDZKACBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrazine-2-carboxamide
• 别名: N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4060574
• LogD (pH = 7.4): 2.4060576
• Log P: 2.4060576
• 摩尔折射率: 85.9198 cm^3
• 极化性: 32.46771 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: -3.31
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5