4-[6-(5-chloro-2-methoxypyridin-4-yl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 526523
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: C(=O)(c1cnc(c2c(cnc(c2)OC)Cl)cc1)N1CCOCC1
• Canonical SMILES: COc1ncc(c(c1)c1ccc(cn1)C(=O)N1CCOCC1)Cl
• InChI: InChI=1S/C16H16ClN3O3/c1-22-15-8-12(13(17)10-19-15)14-3-2-11(9-18-14)16(21)20-4-6-23-7-5-20/h2-3,8-10H,4-7H2,1H3
• InChIKey: PMVGGORNZBUWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(5-chloro-2-methoxypyridin-4-yl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[6-(5-chloro-2-methoxypyridin-4-yl)pyridine-3-carbonyl]morpholine
• 别名: 5'-chloro-2'-methoxy-5-(morpholin-4-ylcarbonyl)-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.691121
• LogD (pH = 7.4): 1.6912973
• Log P: 1.6912996
• 摩尔折射率: 86.0362 cm^3
• 极化性: 34.0797 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.98
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3