N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 450886
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(CN(Cc1cnccc1)C)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(CC(=O)N(CCOc1cc(C)ccc1C)C)Cc1cccnc1
• InChI: InChI=1S/C20H27N3O2/c1-16-7-8-17(2)19(12-16)25-11-10-23(4)20(24)15-22(3)14-18-6-5-9-21-13-18/h5-9,12-13H,10-11,14-15H2,1-4H3
• InChIKey: HTASTMPESBUMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2283894
• LogD (pH = 7.4): 2.401181
• Log P: 2.4862554
• 摩尔折射率: 100.7786 cm^3
• 极化性: 38.85623 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.35
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8