6-methyl-2-[2-(morpholin-4-ylmethyl)phenoxy]pyridine-3-carbonitrile

• ChemBase编号: 746856
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(C#N)ccc(n1)C)Oc1c(CN2CCOCC2)cccc1
• Canonical SMILES: N#Cc1ccc(nc1Oc1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C18H19N3O2/c1-14-6-7-15(12-19)18(20-14)23-17-5-3-2-4-16(17)13-21-8-10-22-11-9-21/h2-7H,8-11,13H2,1H3
• InChIKey: FFBMYGRIABNKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[2-(morpholin-4-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[2-(morpholin-4-ylmethyl)phenoxy]pyridine-3-carbonitrile
• 别名: 6-methyl-2-[2-(morpholin-4-ylmethyl)phenoxy]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8654827
• LogD (pH = 7.4): 2.5395436
• Log P: 2.5606809
• 摩尔折射率: 88.3857 cm^3
• 极化性: 34.05236 Å^3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.32
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 4