N'-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanediamide

• ChemBase编号: 486396
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(CNC(=O)CCC(=O)N)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)CCC(=O)N
• InChI: InChI=1S/C17H19N3O4/c1-23-13-6-2-3-7-14(13)24-17-12(5-4-10-19-17)11-20-16(22)9-8-15(18)21/h2-7,10H,8-9,11H2,1H3,(H2,18,21)(H,20,22)
• InChIKey: FDXMFDUSHKJXQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6984005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65512526
• LogD (pH = 7.4): 0.6551813
• Log P: 0.655182
• 摩尔折射率: 87.5513 cm^3
• 极化性: 33.928383 Å^3
• 极化表面积: 103.54 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: 2
• Log P: -1.59
• LOG S: -1.55
• 极化表面积: 103.54 Å^2
• 可自由旋转的化学键: 8