2-(dimethylamino)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 615337
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(c(CNC(=O)C(N(C)C)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN(C(C(=O)NCc1cccnc1Oc1ccccc1F)C)C
• InChI: InChI=1S/C17H20FN3O2/c1-12(21(2)3)16(22)20-11-13-7-6-10-19-17(13)23-15-9-5-4-8-14(15)18/h4-10,12H,11H2,1-3H3,(H,20,22)
• InChIKey: GYTJPRMCFUANGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 2-(dimethylamino)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}propanamide
• 别名: N~1~-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-N~2~,N~2~-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 14.132432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11611672
• LogD (pH = 7.4): 1.8480599
• Log P: 2.3978977
• 摩尔折射率: 86.5119 cm^3
• 极化性: 33.205704 Å^3
• 极化表面积: 54.46 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: 1.59
• LOG S: -2.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6