3-(3,4-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide

• ChemBase编号: 625582
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: C(=O)(NCC1OCCOC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCC2COCCO2)ccc1OC
• InChI: InChI=1S/C16H23NO5/c1-19-14-5-3-12(9-15(14)20-2)4-6-16(18)17-10-13-11-21-7-8-22-13/h3,5,9,13H,4,6-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: RVJICDOGLYALBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.32081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9512448
• LogD (pH = 7.4): 0.9512448
• Log P: 0.9512448
• 摩尔折射率: 81.4001 cm^3
• 极化性: 31.998335 Å^3
• 极化表面积: 66.02 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: 1
• Log P: 0.52
• LOG S: -1.9
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7