(1,4-dioxan-2-ylmethyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 525713
• 分子式: C16H25NO5
• 平均质量: 311.3734
• 单一同位素质量: 311.17327291
• SMILES: c1(c(c(CN(CC2OCCOC2)C)ccc1OC)OC)OC
• Canonical SMILES: CN(CC1COCCO1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C16H25NO5/c1-17(10-13-11-21-7-8-22-13)9-12-5-6-14(18-2)16(20-4)15(12)19-3/h5-6,13H,7-11H2,1-4H3
• InChIKey: NDQNYOCSQRJLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl(2,3,4-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.65549314
• LogD (pH = 7.4): 0.93672514
• Log P: 1.23592
• 摩尔折射率: 83.7785 cm^3
• 极化性: 32.974594 Å^3
• 极化表面积: 49.39 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: 1.04
• LOG S: 0.73
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 4