(1,4-dioxan-2-ylmethyl)(methyl){[4-(trifluoromethoxy)phenyl]methyl}amine

• ChemBase编号: 851606
• 分子式: C14H18F3NO3
• 平均质量: 305.2928296
• 单一同位素质量: 305.1238781
• SMILES: C(Oc1ccc(CN(CC2OCCOC2)C)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)OC(F)(F)F)CC1OCCOC1
• InChI: InChI=1S/C14H18F3NO3/c1-18(9-13-10-19-6-7-20-13)8-11-2-4-12(5-3-11)21-14(15,16)17/h2-5,13H,6-10H2,1H3
• InChIKey: USRQAUNCTNZELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[4-(trifluoromethoxy)phenyl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[4-(trifluoromethoxy)phenyl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[4-(trifluoromethoxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52111447
• LogD (pH = 7.4): 2.2951226
• Log P: 3.1400452
• 摩尔折射率: 67.4592 cm^3
• 极化性: 27.253887 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.72
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6