[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 369596
• 分子式: C16H24ClNO4
• 平均质量: 329.81906
• 单一同位素质量: 329.13938593
• SMILES: c1(c(cc(c(c1)OCC)OC)Cl)CN(CC1OCCOC1)C
• Canonical SMILES: CCOc1cc(CN(CC2COCCO2)C)c(cc1OC)Cl
• InChI: InChI=1S/C16H24ClNO4/c1-4-21-16-7-12(14(17)8-15(16)19-3)9-18(2)10-13-11-20-5-6-22-13/h7-8,13H,4-6,9-11H2,1-3H3
• InChIKey: GCNDDBAXRBZHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-5-ethoxy-4-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-methoxyphenyl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• 别名: (2-chloro-5-ethoxy-4-methoxybenzyl)(1,4-dioxan-2-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83689994
• LogD (pH = 7.4): 2.2064695
• Log P: 2.3544438
• 摩尔折射率: 86.8687 cm^3
• 极化性: 34.172424 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.1
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7