N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(methylamino)acetamide

• ChemBase编号: 343252
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(CNC(=O)CNC)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: CNCC(=O)NCc1cccnc1Oc1ccccc1OC
• InChI: InChI=1S/C16H19N3O3/c1-17-11-15(20)19-10-12-6-5-9-18-16(12)22-14-8-4-3-7-13(14)21-2/h3-9,17H,10-11H2,1-2H3,(H,19,20)
• InChIKey: CYVIFCFVJNXYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8252951
• LogD (pH = 7.4): -0.26854694
• Log P: 1.1457124
• 摩尔折射率: 82.9701 cm^3
• 极化性: 32.37884 Å^3
• 极化表面积: 72.48 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: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.82
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7