N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide

• ChemBase编号: 773712
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(c(CNC(=O)C(NC)(C)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CNC(C(=O)NCc1cccnc1Oc1ccc(cc1F)F)(C)C
• InChI: InChI=1S/C17H19F2N3O2/c1-17(2,20-3)16(23)22-10-11-5-4-8-21-15(11)24-14-7-6-12(18)9-13(14)19/h4-9,20H,10H2,1-3H3,(H,22,23)
• InChIKey: JIIRIVZSTPMMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• 别名: N~1~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N~2~,2-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 13.408235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4643019
• LogD (pH = 7.4): 0.9802572
• Log P: 2.5903177
• 摩尔折射率: 86.1469 cm^3
• 极化性: 32.923405 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 1.29
• LOG S: -2.75
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6