4-chloro-N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-fluorobenzamide

• ChemBase编号: 562174
• 分子式: C15H20ClFN2O2
• 平均质量: 314.7829032
• 单一同位素质量: 314.11973379
• SMILES: C(=O)(c1cc(c(cc1)Cl)F)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H20ClFN2O2/c1-2-19-7-8-21-12(10-19)5-6-18-15(20)11-3-4-13(16)14(17)9-11/h3-4,9,12H,2,5-8,10H2,1H3,(H,18,20)
• InChIKey: IZDBIBPSNIKDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-fluorobenzamide
• IUPAC传统名: 4-chloro-N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-fluorobenzamide
• 别名: 4-chloro-N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.186625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11263004
• LogD (pH = 7.4): 1.7357727
• Log P: 2.0709877
• 摩尔折射率: 81.4321 cm^3
• 极化性: 31.007559 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.44
• LOG S: -3.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5