5-chloro-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 761483
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: c1(c(CNC(=O)c2ncc(cc2)Cl)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H16ClN3O3/c1-25-16-6-2-3-7-17(16)26-19-13(5-4-10-21-19)11-23-18(24)15-9-8-14(20)12-22-15/h2-10,12H,11H2,1H3,(H,23,24)
• InChIKey: RLNUIYDJBHFORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide
• 别名: 5-chloro-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.4

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.262441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.263602
• LogD (pH = 7.4): 3.263658
• Log P: 3.263659
• 摩尔折射率: 97.7822 cm^3
• 极化性: 37.562008 Å^3
• 极化表面积: 73.34 Å^2