[(2,3-difluoro-6-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 772735
• 分子式: C14H19F2NO3
• 平均质量: 287.3023664
• 单一同位素质量: 287.13329991
• SMILES: c1(c(c(ccc1OC)F)F)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc(c(c1CN(CC1COCCO1)C)F)F
• InChI: InChI=1S/C14H19F2NO3/c1-17(7-10-9-19-5-6-20-10)8-11-13(18-2)4-3-12(15)14(11)16/h3-4,10H,5-9H2,1-2H3
• InChIKey: ZQYOXRXSVJBWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• 别名: (2,3-difluoro-6-methoxybenzyl)(1,4-dioxan-2-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8595999
• LogD (pH = 7.4): 1.7924752
• Log P: 1.8366663
• 摩尔折射率: 71.2849 cm^3
• 极化性: 27.349771 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: 1.79
• LOG S: -1.82
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5