2-{[1-(2,6-dimethylphenoxy)propan-2-yl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 718025
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N(C(=O)CNC(COc1c(cccc1C)C)C)c1nccnc1
• Canonical SMILES: CC(COc1c(C)cccc1C)NCC(=O)Nc1cnccn1
• InChI: InChI=1S/C17H22N4O2/c1-12-5-4-6-13(2)17(12)23-11-14(3)20-10-16(22)21-15-9-18-7-8-19-15/h4-9,14,20H,10-11H2,1-3H3,(H,19,21,22)
• InChIKey: XQFQPNWCLXJOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,6-dimethylphenoxy)propan-2-yl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[1-(2,6-dimethylphenoxy)propan-2-yl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[2-(2,6-dimethylphenoxy)-1-methylethyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.33829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4792237
• LogD (pH = 7.4): 1.2541335
• Log P: 1.9659868
• 摩尔折射率: 90.1084 cm^3
• 极化性: 34.2731 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.75
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7