[(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine

• ChemBase编号: 775993
• 分子式: C18H20ClF2NO2
• 平均质量: 355.8067064
• 单一同位素质量: 355.11506301
• SMILES: c1(c(cc(cc1Cl)CN(Cc1c(F)cccc1)CCOC)F)OC
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C18H20ClF2NO2/c1-23-8-7-22(12-14-5-3-4-6-16(14)20)11-13-9-15(19)18(24-2)17(21)10-13/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: KXAMGVRYXOCACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• 别名: (3-chloro-5-fluoro-4-methoxybenzyl)(2-fluorobenzyl)(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9936807
• LogD (pH = 7.4): 4.2241154
• Log P: 4.3239174
• 摩尔折射率: 91.9576 cm^3
• 极化性: 35.119953 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.61
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8