N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 422208
• 分子式: C18H27NO6
• 平均质量: 353.41008
• 单一同位素质量: 353.18383759
• SMILES: C(=O)(N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C)C1OCCOC1
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)C1OCCOC1)C(C)C)OC
• InChI: InChI=1S/C18H27NO6/c1-12(2)19(18(20)17-11-24-6-7-25-17)10-13-8-15(22-4)16(23-5)9-14(13)21-3/h8-9,12,17H,6-7,10-11H2,1-5H3
• InChIKey: QXHPZAWFALZOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,4-dioxane-2-carboxamide
• 别名: N-isopropyl-N-(2,4,5-trimethoxybenzyl)-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.045362
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2612404
• LogD (pH = 7.4): 1.2612404
• Log P: 1.2612404
• 摩尔折射率: 92.7021 cm^3
• 极化性: 36.37037 Å^3
• 极化表面积: 66.46 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.09
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 7