4-{2-[(dimethylamino)methyl]phenoxy}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 839206
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(Oc2c(CN(C)C)cccc2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)Oc1ccccc1CN(C)C
• InChI: InChI=1S/C16H17N3O2/c1-19(2)11-12-6-4-5-7-14(12)21-15-8-9-18-16(20-3)13(15)10-17/h4-9H,11H2,1-3H3
• InChIKey: HUKXPWOMRYBDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(dimethylamino)methyl]phenoxy}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{2-[(dimethylamino)methyl]phenoxy}-2-methoxypyridine-3-carbonitrile
• 别名: 4-{2-[(dimethylamino)methyl]phenoxy}-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18633522
• LogD (pH = 7.4): 1.5872567
• Log P: 2.4901397
• 摩尔折射率: 81.1829 cm^3
• 极化性: 31.159513 Å^3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.18
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5