N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)propanamide

• ChemBase编号: 359583
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C(SC)C)cccn1
• Canonical SMILES: CSC(C(=O)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-7-5-8-13(2)16(12)22-18-15(9-6-10-19-18)11-20-17(21)14(3)23-4/h5-10,14H,11H2,1-4H3,(H,20,21)
• InChIKey: CPSRYFRJMGKSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.02385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.00405
• LogD (pH = 7.4): 4.004114
• Log P: 4.0041146
• 摩尔折射率: 95.4291 cm^3
• 极化性: 36.767384 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6