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

• ChemBase编号: 519169
• 分子式: C14H20FNO2
• 平均质量: 253.3125032
• 单一同位素质量: 253.14780711
• SMILES: c1(c(c(F)ccc1)C)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cccc(c1C)F)CC1COCCO1
• InChI: InChI=1S/C14H20FNO2/c1-11-12(4-3-5-14(11)15)8-16(2)9-13-10-17-6-7-18-13/h3-5,13H,6-10H2,1-2H3
• InChIKey: ZLXABZLDDDWMFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2138355
• LogD (pH = 7.4): 1.5590763
• Log P: 2.365057
• 摩尔折射率: 69.6465 cm^3
• 极化性: 26.826447 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: 2.25
• LOG S: -1.96
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4