N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 422836
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: N1(C(C(=O)NCCOCc2ccc(Cl)cc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c21-18-7-5-16(6-8-18)15-26-13-10-23-20(25)19(24-11-1-2-12-24)17-4-3-9-22-14-17/h3-9,14,19H,1-2,10-13,15H2,(H,23,25)
• InChIKey: WJYYRDNVJHAIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.444327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8178404
• LogD (pH = 7.4): 2.2898843
• Log P: 2.490983
• 摩尔折射率: 102.9945 cm^3
• 极化性: 40.1501 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.72
• LOG S: -2.95
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8