N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2,2-dimethylpropanamide

• ChemBase编号: 365360
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(c(Oc2c(CNC(=O)C(C)(C)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(C(C)(C)C)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H20F2N2O2/c1-11-7-8-13(15(20)14(11)19)24-16-12(6-5-9-21-16)10-22-17(23)18(2,3)4/h5-9H,10H2,1-4H3,(H,22,23)
• InChIKey: VNGOCBFTTFFGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.727062
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3932405
• LogD (pH = 7.4): 4.393294
• Log P: 4.393295
• 摩尔折射率: 87.549 cm^3
• 极化性: 33.149067 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5