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

• ChemBase编号: 638033
• 分子式: C14H21NO2
• 平均质量: 235.32204
• 单一同位素质量: 235.15722892
• SMILES: N(Cc1cc(ccc1)C)(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cccc(c1)C)CC1COCCO1
• InChI: InChI=1S/C14H21NO2/c1-12-4-3-5-13(8-12)9-15(2)10-14-11-16-6-7-17-14/h3-5,8,14H,6-7,9-11H2,1-2H3
• InChIKey: GJDLPPZKOOIBDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6099657
• LogD (pH = 7.4): 1.1492355
• Log P: 2.2223551
• 摩尔折射率: 69.4301 cm^3
• 极化性: 27.16532 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.79
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4