N-[2-(2-phenoxyethoxy)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 396542
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(Nc1c(OCCOc2ccccc2)cccc1)CC1=CCNCC1
• Canonical SMILES: O=C(Nc1ccccc1OCCOc1ccccc1)CC1=CCNCC1
• InChI: InChI=1S/C21H24N2O3/c24-21(16-17-10-12-22-13-11-17)23-19-8-4-5-9-20(19)26-15-14-25-18-6-2-1-3-7-18/h1-10,22H,11-16H2,(H,23,24)
• InChIKey: CUTUIHPPPRBCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-phenoxyethoxy)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-[2-(2-phenoxyethoxy)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-[2-(2-phenoxyethoxy)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.342098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4456
• LogD (pH = 7.4): 0.5764221
• Log P: 2.739842
• 摩尔折射率: 103.6391 cm^3
• 极化性: 39.606762 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8