N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 586092
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: N1(C(C(=O)NCCOc2c(Cl)cccc2C)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-15-6-4-8-17(21)19(15)26-13-10-23-20(25)18(24-11-2-3-12-24)16-7-5-9-22-14-16/h4-9,14,18H,2-3,10-13H2,1H3,(H,23,25)
• InChIKey: XMYMKDSMKUXAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.401878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2978139
• LogD (pH = 7.4): 2.7698572
• Log P: 2.9709563
• 摩尔折射率: 102.9318 cm^3
• 极化性: 40.08564 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7