4-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 834417
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(cc(cc1C)CNCc1c(nccc1)OCC)C)OC(=O)C
• Canonical SMILES: CCOc1ncccc1CNCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H24N2O3/c1-5-23-19-17(7-6-8-21-19)12-20-11-16-9-13(2)18(14(3)10-16)24-15(4)22/h6-10,20H,5,11-12H2,1-4H3
• InChIKey: REXYCAXPOCLRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9635229
• LogD (pH = 7.4): 2.6978292
• Log P: 3.4660933
• 摩尔折射率: 94.5018 cm^3
• 极化性: 36.5453 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 2.87
• LOG S: -3.04
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 8