4-{[3-(2-chloro-4-fluorophenyl)phenyl]methyl}morpholine

• ChemBase编号: 703180
• 分子式: C17H17ClFNO
• 平均质量: 305.7743832
• 单一同位素质量: 305.09827007
• SMILES: c1(c(cc(cc1)F)Cl)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H17ClFNO/c18-17-11-15(19)4-5-16(17)14-3-1-2-13(10-14)12-20-6-8-21-9-7-20/h1-5,10-11H,6-9,12H2
• InChIKey: LZGBXXUYCURORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-chloro-4-fluorophenyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(2-chloro-4-fluorophenyl)phenyl]methyl}morpholine
• 别名: 4-[(2'-chloro-4'-fluorobiphenyl-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4767792
• LogD (pH = 7.4): 3.9109669
• Log P: 4.090114
• 摩尔折射率: 83.8326 cm^3
• 极化性: 33.487984 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.9
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3