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

• ChemBase编号: 663485
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(CNC(=O)C(=O)CC(C)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C(=O)CC(C)C
• InChI: InChI=1S/C19H22N2O4/c1-13(2)11-15(22)18(23)21-12-14-7-6-10-20-19(14)25-17-9-5-4-8-16(17)24-3/h4-10,13H,11-12H2,1-3H3,(H,21,23)
• InChIKey: CPMSIHSJAFUBSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.973049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3585484
• LogD (pH = 7.4): 3.3585942
• Log P: 3.3586051
• 摩尔折射率: 93.9583 cm^3
• 极化性: 36.455128 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.51
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8