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

• ChemBase编号: 820762
• 分子式: C20H23F2N3O3
• 平均质量: 391.4117264
• 单一同位素质量: 391.17074805
• SMILES: c1(c(Oc2c(CNC(=O)C(NC(=O)C)C(C)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: CC(=O)NC(C(=O)NCc1cccnc1Oc1ccc(c(c1F)F)C)C(C)C
• InChI: InChI=1S/C20H23F2N3O3/c1-11(2)18(25-13(4)26)19(27)24-10-14-6-5-9-23-20(14)28-15-8-7-12(3)16(21)17(15)22/h5-9,11,18H,10H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: DSOYRBMPVIQPPB-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-acetamido-3-methylbutanamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-acetamido-3-methylbutanamide
• 别名: N~2~-acetyl-N~1~-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}valinamide

理论计算性质

JChem

• Acid pKa: 11.6876335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9446802
• LogD (pH = 7.4): 2.944714
• Log P: 2.9447346
• 摩尔折射率: 100.1396 cm^3
• 极化性: 38.091267 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.59
• LOG S: -4.22
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6