2-methoxy-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide

• ChemBase编号: 795559
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: c1(C(=O)NCC(OC)(C)C)c(cc(cc1)C)OC
• Canonical SMILES: COC(CNC(=O)c1ccc(cc1OC)C)(C)C
• InChI: InChI=1S/C14H21NO3/c1-10-6-7-11(12(8-10)17-4)13(16)15-9-14(2,3)18-5/h6-8H,9H2,1-5H3,(H,15,16)
• InChIKey: QEKLUFSKRAUDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
• IUPAC传统名: 2-methoxy-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
• 别名: 2-methoxy-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.358096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0534883
• LogD (pH = 7.4): 2.0534885
• Log P: 2.0534885
• 摩尔折射率: 71.638 cm^3
• 极化性: 27.346558 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.48
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3