3-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 722965
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)c2c(nccc2)SC)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C17H18N2O2S/c1-12-6-3-4-8-15(12)21-13-10-19(11-13)17(20)14-7-5-9-18-16(14)22-2/h3-9,13H,10-11H2,1-2H3
• InChIKey: FQPLUJYYGFRTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 3-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-2-(methylthio)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3216786
• LogD (pH = 7.4): 3.3219502
• Log P: 3.3219535
• 摩尔折射率: 89.1399 cm^3
• 极化性: 34.00044 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.37
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4