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

• ChemBase编号: 656753
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(c(Oc2c(CNC(=O)CCC(=O)N(C)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(c(c1F)F)C)CCC(=O)N(C)C
• InChI: InChI=1S/C19H21F2N3O3/c1-12-6-7-14(18(21)17(12)20)27-19-13(5-4-10-22-19)11-23-15(25)8-9-16(26)24(2)3/h4-7,10H,8-9,11H2,1-3H3,(H,23,25)
• InChIKey: ZLDBFINOVKMQME-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}-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-N,N-dimethylsuccinamide
• 别名: N'-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 13.844674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0589764
• LogD (pH = 7.4): 2.0590298
• Log P: 2.0590308
• 摩尔折射率: 96.3555 cm^3
• 极化性: 36.26544 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7