[(2-chloro-6-fluorophenyl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 560112
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: c1(c(CNCc2c(Cl)cccc2F)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H17ClFN3O/c1-13-7-8-15(11-24-13)25-19-14(4-3-9-23-19)10-22-12-16-17(20)5-2-6-18(16)21/h2-9,11,22H,10,12H2,1H3
• InChIKey: NAFRWAMQYFWNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• 别名: (2-chloro-6-fluorobenzyl)({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9703965
• LogD (pH = 7.4): 3.5830443
• Log P: 3.7935843
• 摩尔折射率: 95.7718 cm^3
• 极化性: 36.957596 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.64
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6