N-[2-(2,3-dichlorophenyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 795132
• 分子式: C19H21Cl2N3O
• 平均质量: 378.29554
• 单一同位素质量: 377.10616767
• SMILES: N1(C(C(=O)NCCc2c(c(Cl)ccc2)Cl)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C19H21Cl2N3O/c20-16-7-3-5-14(17(16)21)8-10-23-19(25)18(24-11-1-2-12-24)15-6-4-9-22-13-15/h3-7,9,13,18H,1-2,8,10-12H2,(H,23,25)
• InChIKey: BAQJTADZHHBGLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6510133
• LogD (pH = 7.4): 3.1853225
• Log P: 3.4306643
• 摩尔折射率: 101.5108 cm^3
• 极化性: 39.5265 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.33
• LOG S: -3.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6