4-[2-(4-chlorophenyl)morpholin-4-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 746347
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: c1(c(N2CC(c3ccc(cc3)Cl)OCC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN3O2/c1-22-17-14(10-19)15(6-7-20-17)21-8-9-23-16(11-21)12-2-4-13(18)5-3-12/h2-7,16H,8-9,11H2,1H3
• InChIKey: XHOYHQRTHGJMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenyl)morpholin-4-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[2-(4-chlorophenyl)morpholin-4-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[2-(4-chlorophenyl)morpholin-4-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3244169
• LogD (pH = 7.4): 3.3262606
• Log P: 3.3262842
• 摩尔折射率: 88.9901 cm^3
• 极化性: 33.724274 Å^3
• 极化表面积: 58.38 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.12
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 3