(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[2-(2-ethoxyphenoxy)ethyl]methylamine

• ChemBase编号: 651541
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c12c(OCCO2)ccc(c1)CN(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H25NO4/c1-3-22-17-6-4-5-7-18(17)23-11-10-21(2)15-16-8-9-19-20(14-16)25-13-12-24-19/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: RRBLYTWGYTTXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[2-(2-ethoxyphenoxy)ethyl]methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[2-(2-ethoxyphenoxy)ethyl]methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[2-(2-ethoxyphenoxy)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5259186
• LogD (pH = 7.4): 2.2957218
• Log P: 3.2709615
• 摩尔折射率: 97.3221 cm^3
• 极化性: 38.15531 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.29
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8