(1,4-dioxan-2-ylmethyl)(7-methoxy-3,7-dimethyloctyl)amine

• ChemBase编号: 751569
• 分子式: C16H33NO3
• 平均质量: 287.43812
• 单一同位素质量: 287.24604392
• SMILES: O1C(COCC1)CNCCC(CCCC(OC)(C)C)C
• Canonical SMILES: COC(CCCC(CCNCC1COCCO1)C)(C)C
• InChI: InChI=1S/C16H33NO3/c1-14(6-5-8-16(2,3)18-4)7-9-17-12-15-13-19-10-11-20-15/h14-15,17H,5-13H2,1-4H3
• InChIKey: LAWRPDCZPOXVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(7-methoxy-3,7-dimethyloctyl)amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(7-methoxy-3,7-dimethyloctyl)amine
• 别名: (1,4-dioxan-2-ylmethyl)(7-methoxy-3,7-dimethyloctyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7648465
• LogD (pH = 7.4): -0.0010651571
• Log P: 2.4496362
• 摩尔折射率: 82.4437 cm^3
• 极化性: 33.07124 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.13
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 10