N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 344313
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n(ncc1)C)C(NC(=O)COc1c(c(ccc1C)C)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C18H25N3O3/c1-12-6-7-13(2)18(14(12)3)24-11-17(22)20-15(10-23-5)16-8-9-19-21(16)4/h6-9,15H,10-11H2,1-5H3,(H,20,22)
• InChIKey: BMSYGDSOTCGSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.51

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.483242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3355806
• LogD (pH = 7.4): 2.335677
• Log P: 2.3356814
• 摩尔折射率: 104.5555 cm^3
• 极化性: 35.57654 Å^3
• 极化表面积: 65.38 Å^2