2-methoxy-4-[3-(2-methoxyphenoxy)azetidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 563154
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(c2c(c(ncc2)OC)C#N)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C17H17N3O3/c1-21-15-5-3-4-6-16(15)23-12-10-20(11-12)14-7-8-19-17(22-2)13(14)9-18/h3-8,12H,10-11H2,1-2H3
• InChIKey: KAKHCQRSICVFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[3-(2-methoxyphenoxy)azetidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[3-(2-methoxyphenoxy)azetidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[3-(2-methoxyphenoxy)-1-azetidinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5292559
• LogD (pH = 7.4): 2.5310967
• Log P: 2.53112
• 摩尔折射率: 85.5446 cm^3
• 极化性: 32.521152 Å^3
• 极化表面积: 67.61 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: 2.73
• LOG S: -4.07
• 极化表面积: 67.61 Å^2
• 可自由旋转的化学键: 5