N-[2-(2-chlorophenyl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 526551
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(C(=O)NCCc2c(Cl)cccc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1ccccc1Cl
• InChI: InChI=1S/C19H22ClN3O2/c20-17-6-2-1-4-15(17)7-9-22-19(24)18(16-5-3-8-21-14-16)23-10-12-25-13-11-23/h1-6,8,14,18H,7,9-13H2,(H,22,24)
• InChIKey: ZVZVKUWQCZZZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.48193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0811987
• LogD (pH = 7.4): 2.2005756
• Log P: 2.2023218
• 摩尔折射率: 98.2395 cm^3
• 极化性: 38.317192 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.23
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6