(1,4-dioxan-2-ylmethyl)[(2-fluoro-4,5-dimethoxyphenyl)methyl]amine

• ChemBase编号: 789022
• 分子式: C14H20FNO4
• 平均质量: 285.3113032
• 单一同位素质量: 285.13763635
• SMILES: c1c(c(cc(c1OC)OC)CNCC1OCCOC1)F
• Canonical SMILES: COc1cc(CNCC2COCCO2)c(cc1OC)F
• InChI: InChI=1S/C14H20FNO4/c1-17-13-5-10(12(15)6-14(13)18-2)7-16-8-11-9-19-3-4-20-11/h5-6,11,16H,3-4,7-9H2,1-2H3
• InChIKey: MRHMGMGPWPTJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)[(2-fluoro-4,5-dimethoxyphenyl)methyl]amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)[(2-fluoro-4,5-dimethoxyphenyl)methyl]amine
• 别名: (1,4-dioxan-2-ylmethyl)(2-fluoro-4,5-dimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4557445
• LogD (pH = 7.4): 0.27107462
• Log P: 1.1532452
• 摩尔折射率: 72.237 cm^3
• 极化性: 28.319986 Å^3
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.19
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 6