N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 373729
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1OCC(=C)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H29NO3/c1-6-21(16-11-12-24-20(4,5)13-16)19(22)17-9-7-8-10-18(17)23-14-15(2)3/h7-10,16H,2,6,11-14H2,1,3-5H3
• InChIKey: JPAMFBXXHRDIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1033237
• LogD (pH = 7.4): 3.1033237
• Log P: 3.1033237
• 摩尔折射率: 97.1188 cm^3
• 极化性: 37.498577 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.35
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6