N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(pyridin-4-yl)acetamide

• ChemBase编号: 824681
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: c1(CN(C(=O)Cc2ccncc2)CC)c(ccc(c1)Cl)OC
• Canonical SMILES: CCN(C(=O)Cc1ccncc1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C17H19ClN2O2/c1-3-20(17(21)10-13-6-8-19-9-7-13)12-14-11-15(18)4-5-16(14)22-2/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: ASOHCKCPKVESJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(pyridin-4-yl)acetamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-2-pyridin-4-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.448062
• LogD (pH = 7.4): 2.5597014
• Log P: 2.5613856
• 摩尔折射率: 87.4535 cm^3
• 极化性: 33.811752 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.32
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6