2-chloro-N-ethyl-4-fluoro-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 821927
• 分子式: C15H20ClFN2O2
• 平均质量: 314.7829032
• 单一同位素质量: 314.11973379
• SMILES: c1(C(=O)N(CCN2CCOCC2)CC)c(cc(cc1)F)Cl
• Canonical SMILES: CCN(C(=O)c1ccc(cc1Cl)F)CCN1CCOCC1
• InChI: InChI=1S/C15H20ClFN2O2/c1-2-19(6-5-18-7-9-21-10-8-18)15(20)13-4-3-12(17)11-14(13)16/h3-4,11H,2,5-10H2,1H3
• InChIKey: QHVMXZADLZUGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-4-fluoro-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-N-ethyl-4-fluoro-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 2-chloro-N-ethyl-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.464009
• LogD (pH = 7.4): 2.1528463
• Log P: 2.1749368
• 摩尔折射率: 81.7932 cm^3
• 极化性: 30.99837 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5