{[5-(2-chloro-4-fluorophenyl)-2-methoxyphenyl]methyl}(methyl)amine

• ChemBase编号: 475382
• 分子式: C15H15ClFNO
• 平均质量: 279.7371032
• 单一同位素质量: 279.08262001
• SMILES: c1(c2cc(c(cc2)OC)CNC)c(cc(cc1)F)Cl
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc(cc1Cl)F
• InChI: InChI=1S/C15H15ClFNO/c1-18-9-11-7-10(3-6-15(11)19-2)13-5-4-12(17)8-14(13)16/h3-8,18H,9H2,1-2H3
• InChIKey: PTSCKDOYNRVDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(2-chloro-4-fluorophenyl)-2-methoxyphenyl]methyl}(methyl)amine
• IUPAC传统名: {[5-(2-chloro-4-fluorophenyl)-2-methoxyphenyl]methyl}(methyl)amine
• 别名: 1-(2'-chloro-4'-fluoro-4-methoxybiphenyl-3-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6850813
• LogD (pH = 7.4): 2.0759406
• Log P: 3.7678955
• 摩尔折射率: 75.9266 cm^3
• 极化性: 30.514536 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.85
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4