N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-2-oxopentanamide

• ChemBase编号: 482894
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(c(CNC(=O)C(=O)CC(C)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CC(CC(=O)C(=O)NCc1cccnc1Oc1ccccc1F)C
• InChI: InChI=1S/C18H19FN2O3/c1-12(2)10-15(22)17(23)21-11-13-6-5-9-20-18(13)24-16-8-4-3-7-14(16)19/h3-9,12H,10-11H2,1-2H3,(H,21,23)
• InChIKey: XZQIFGHMUPPCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-2-oxopentanamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-2-oxopentanamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 11.3812475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6589231
• LogD (pH = 7.4): 3.6589375
• Log P: 3.6589785
• 摩尔折射率: 87.7115 cm^3
• 极化性: 33.615814 Å^3
• 极化表面积: 68.29 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: 2.26
• LOG S: -3.54
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7