N-[(2,6-dimethoxyphenyl)methyl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 850285
• 分子式: C14H21NO4
• 平均质量: 267.32084
• 单一同位素质量: 267.14705816
• SMILES: c1(CNC(=O)C(OC)(C)C)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CNC(=O)C(OC)(C)C)OC
• InChI: InChI=1S/C14H21NO4/c1-14(2,19-5)13(16)15-9-10-11(17-3)7-6-8-12(10)18-4/h6-8H,9H2,1-5H3,(H,15,16)
• InChIKey: QXWHJEFZOSVGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethoxyphenyl)methyl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(2,6-dimethoxyphenyl)methyl]-2-methoxy-2-methylpropanamide
• 别名: N-(2,6-dimethoxybenzyl)-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• 极化性: 28.325523 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.597281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4299269
• LogD (pH = 7.4): 1.4299266
• Log P: 1.4299269
• 摩尔折射率: 72.5622 cm^3

Provided by Chembridge

• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.01