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

• ChemBase编号: 486216
• 分子式: C14H20FNO3
• 平均质量: 269.3119032
• 单一同位素质量: 269.14272173
• SMILES: c1(c(ccc(c1)CN(CC1OCCOC1)C)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN(CC1COCCO1)C
• InChI: InChI=1S/C14H20FNO3/c1-16(9-12-10-18-5-6-19-12)8-11-3-4-14(17-2)13(15)7-11/h3-4,7,12H,5-6,8-10H2,1-2H3
• InChIKey: OSYLWSRRVVDBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6732961
• LogD (pH = 7.4): 1.0761935
• Log P: 1.6939644
• 摩尔折射率: 71.0685 cm^3
• 极化性: 27.603434 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.57
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5